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Search term: MFDFERRIHVXMIY-UHFFFAOYAF
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Procaine is a local anesthetic drug of the amino ester group. It is used primarily to reduce the pain of intramuscular injection of penicillin, and it is also used in dentistry. Owing to the ubiquity of the trade name Novocain, procaine is sometimes referred to generically as novocaine. It acts mainly by being a sodium channel blocker.
Procaine was first synthesized in 1898 and was the first injectable man-made local anesthetic. It was created by the German chemist Alfred Einhorn (1856–1917) who gave the chemical the trade name Novocaine, from the Latin nov- (meaning new) and -caine, a common ending for alkaloids used as anesthetics. It was introduced into medical use by surgeon Heinrich Braun (1862–1934).
Procaine is used less frequently today since more effective (and hypoallergenic) alternatives such as lidocaine (Xylocaine) exist. Prior to the discovery of procaine, cocaine was the most commonly used local anesthetic. Like other local anesthetics (with the exception of cocaine) and mepivacaine, procaine is a vasodilator, and is often coadministered with epinephrine for the purpose of vasoconstriction. Vasoconstriction helps to reduce bleeding and prevents the drug from reaching systemic circulation in large amounts. Also unlike cocaine, procaine does not have the euphoric and addictive qualities that put it at risk for abuse.
Procaine, an ester anesthetic, is metabolized in the plasma by the enzyme pseudocholinesterase through hydrolysis into para-amino benzoic acid (PABA), which is then excreted by the kidneys into the urine. Allergic reactions to procaine are usually not in response to procaine itself, but to PABA. About 1 in 3000 people have an atypical form of pseudocholinesterase, which does not hydrolyze ester anesthetics such as procaine, resulting in a prolonged period of high levels of the anesthetic in the blood and increased toxicity.
Procaine is the primary ingredient in the controversial preparation Gerovital H3 by Ana Aslan ( Romania), which is claimed by its advocates to remedy many effects of aging. The mainstream medical view is that these claims were seriously studied and discredited in the 1960s.
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Links & References
A combination of D-optimal onion design and hierarchical partial least squares modelling was applied to construct a global model of hERG blockade in order to maximize the applicability domain of the model and to enhance its interpretability. Additionally, easily interpretable hERG specific fragment-based descriptors were developed. The data can be downloaded from QSAR World here: http://www.qsarworld.com/qsar-datasets-gavaghan.php
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This URL links to the dataset on QSAR world
Compounds and their property with respect to crossing of the "Blood-Brain Barrier" (BBB) have been given in the paper.
In all 80 compounds with their BBB permabilty have been given in the files provided here. 45 "Cross" the BBB while 35 "Do Not Cross" the BBB
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Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa.
Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493
The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
.beta.-(Diethylamino)ethyl p-aminobenzoate
.beta.-Diethylaminoethyl 4-aminobenzoate
2-(Diethylamino)ethyl 4-aminobenzoate
2-(Diethylamino)ethyl p-aminobenzoate
4-Aminobenzoic Acid 2-(Diethylamino)ethyl Ester
59-46-1
[RN]
Benzoic acid, 4-amino-, 2- (diethylamino)ethyl ester
benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester
Benzoic acid, p-amino-, 2- (diethylamino)ethyl ester
Procaine Base
More...
Duracillin A.S.
Gerovital
[Wiki]
Gerovital H-3
Jenacain
Norocaine
149-13-3
[RN]
200-426-9
[EINECS/ELINCS]
2-Diethylaminoethyl 4-aminobenzoate
2-Diethylaminoethyl p-aminobenzoate
2-Diethylaminoethylester kyseliny p-aminobenzoove
[Czech]
4-14-00-01138
4-14-00-01138 (Beilstein Handbook Reference)
[Beilstein]
4-Aminobenzoesaeure-beta-diethylaminoethylester
4-Aminobenzoic acid 2-diethylaminoethyl ester
51-05-8
[RN]
59-46-1 (FREE BASE)
913480
[Beilstein]
91484-72-9
[RN]
Anticort
Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester
beta-(diethylamino)ethyl 4-aminobenzoate
beta-(diethylamino)ethyl p-aminobenzoate
beta-Diethylaminoethyl 4-aminobenzoate
Duracaine
Factor H3
MFCD00013000
Nissocaine
Novocaine
[Wiki]
p-Aminobenzoic acid 2-diethylaminoethyl ester
p-Aminobenzoyldiethylaminoethanol
Procain
procaina
[Spanish]
procaine
[Wiki]
procaine borate
procaine hydrochloride
Procaine, base
procainum
[Latin]
Spinocaine
Stoff H3
Vitamin H3
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
2.36
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
-0.65
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ACD/LogD (pH 7.4): |
0.52
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
6.67
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#H bond acceptors: |
4
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#H bond donors: |
2
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#Freely Rotating Bonds: |
8
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Polar Surface Area: |
32.78
Å2
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Index of Refraction: |
1.542
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Molar Refractivity: |
69.14
cm3
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Molar Volume: |
219.3
cm3
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Polarizability: |
27.41
10-24cm3
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Surface Tension: |
43.2
dyne/cm
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Density: |
1.077
g/cm3
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Flash Point: |
179.8
°C
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Enthalpy of Vaporization: |
62.09
kJ/mol
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Boiling Point: |
373.6
°C at 760 mmHg
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Vapour Pressure: |
8.84E-06
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.99
Log Kow (Exper. database match) = 2.14
Exper. Ref: Avdeef,A (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 347.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.9E-005 (Modified Grain method)
MP (exp database): 61 deg C
Subcooled liquid VP: 0.000149 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4261
log Kow used: 2.14 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 9450 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2789.8 mg/L
Wat Sol (Exper. database match) = 9450.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Aromatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.42E-011 atm-m3/mole
Group Method: 5.23E-012 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.035E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.14 (exp database)
Log Kaw used: -9.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.376
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3702
Biowin2 (Non-Linear Model) : 0.4019
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4274 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3394 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3417
Biowin6 (MITI Non-Linear Model): 0.1572
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7816
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0199 Pa (0.000149 mm Hg)
Log Koa (Koawin est ): 11.376
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000151
Octanol/air (Koa) model: 0.0583
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00542
Mackay model : 0.0119
Octanol/air (Koa) model: 0.824
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.0276 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.980 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 322.2
Log Koc: 2.508
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.179E-003 L/mol-sec
Kb Half-Life at pH 8: 6.909 years
Kb Half-Life at pH 7: 69.086 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.948 (BCF = 8.867)
log Kow used: 2.14 (expkow database)
Volatilization from Water:
Henry LC: 5.23E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.721E+008 hours (7.171E+006 days)
Half-Life from Model Lake : 1.877E+009 hours (7.822E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.40 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.30 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.79e-005 1.96 1000
Water 20.6 900 1000
Soil 79.3 1.8e+003 1000
Sediment 0.0951 8.1e+003 0
Persistence Time: 1.49e+003 hr
Descriptors:
0, 0, 0, 2, 0, 0, 0, 3, 1, 0, 0, 0, 6, 4, 8, 0, 6, 2, 1, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.08 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
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