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1 hit(s) found in 0.09 seconds
Search term: IOVGROKTTNBUGK-SJCJKPOMBT
Found by InChIKey (full match)
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ChemSpider ID: |
30971
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Empirical Formula: |
C17H21NO3
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Molecular Weight: |
287.3535
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Nominal Mass: |
287
Da
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Average Mass: |
287.3535
Da
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Monoisotopic Mass: |
287.152144
Da
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Systematic Name: |
4-[(1R,2S)-1-hydroxy-2-[2-(4-hydroxyphenyl)ethylamino]propyl]phenol
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SMILES: |
O[C@H](c1ccc(O)cc1)[C@@H](NCCc2ccc(O)cc2)C
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InChI: |
InChI=1/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
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InChIKey: |
IOVGROKTTNBUGK-SJCJKPOMBT
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Std. InChI: |
InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
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Std. InChIKey: |
IOVGROKTTNBUGK-SJCJKPOMSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1-(4-Hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propanol
26652-09-5
[RN]
4-[(1R,2S)-1-Hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
benzenemethanol, 4-hydroxy-alpha-[(1S)-1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, (alphaR)-
erythro-p-Hydroxy-a-[1-[(p-hydroxyphenethyl)amino]ethyl]benzyl Alcohol
N-(p-Hydroxyphenylethyl)-4-hydroxynorephedrine
Utopar
Yutopar S.R
(R*,S*)-4-hydroxy-?-[1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]benzyl alcohol hydrochloride
2-(4-Hydroxyphenethylamino)-1-(4-hydroxyphenyl)propanol
More...
23239-51-2
[RN]
247-879-9
[EINECS/ELINCS]
337376-15-5
[RN]
4-((1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl)phenolRitodrine
4-Hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)benzenemethanol (R*,S*)-
benzenemethanol, 4-hydroxy-a-[(1S)-1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-, (aR)-
Benzenemethanol, 4-hydroxy-alpha-(1-((2-(4-hydroxyphenyl)ethyl)amino)ethyl)-, (R*,S*)-
Benzyl alcohol, p-hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)-, erythro-
erythro-p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol
p-Hydroxy-alpha-(1-((p-hydroxyphenethyl)amino)ethyl)benzyl alcohol
Pre-Par
Ritodrina
Ritodrina [INN-Spanish]
ritodrine
[Wiki]
Ritodrine (USAN)
Ritodrine [USAN:BAN:INN]
Ritodrine hydrochloride
Ritodrinium
Ritodrinium [INN-Latin]
YUTOPAR
[Wiki]
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: |
1.61
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
-1.42
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ACD/LogD (pH 7.4): |
-0.3
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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): |
2.23
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#H bond acceptors: |
4
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#H bond donors: |
4
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#Freely Rotating Bonds: |
9
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Polar Surface Area: |
30.93
Å2
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Index of Refraction: |
1.618
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Molar Refractivity: |
83.04
cm3
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Molar Volume: |
236.7
cm3
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Polarizability: |
32.92
10-24cm3
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Surface Tension: |
55.4
dyne/cm
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Density: |
1.213
g/cm3
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Flash Point: |
175.6
°C
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Enthalpy of Vaporization: |
82.49
kJ/mol
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Boiling Point: |
512.3
°C at 760 mmHg
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Vapour Pressure: |
2.55E-11
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 445.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-010 (Modified Grain method)
Subcooled liquid VP: 8.16E-009 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): 1.993e+004
log Kow used: 1.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4144e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Phenols
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.00E-019 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.111E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.70 (KowWin est)
Log Kaw used: -17.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.088
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2096
Biowin2 (Non-Linear Model) : 0.9721
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7865 (weeks )
Biowin4 (Primary Survey Model) : 3.6167 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1796
Biowin6 (MITI Non-Linear Model): 0.0675
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2360
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): 1.09E-006 Pa (8.16E-009 mm Hg)
Log Koa (Koawin est ): 19.088
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.76
Octanol/air (Koa) model: 3.01E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 186.6718 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.688 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.6E+004
Log Koc: 4.204
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = -0.042 (BCF = 0.9081)
log Kow used: 1.70 (estimated)
Volatilization from Water:
Henry LC: 1E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.925E+015 hours (4.135E+014 days)
Half-Life from Model Lake : 1.083E+017 hours (4.511E+015 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 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 2.78e-010 1.38 1000
Water 26.5 360 1000
Soil 73.4 720 1000
Sediment 0.0713 3.24e+003 0
Persistence Time: 675 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 3, 6, 5, 8, 4, 0, 12, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.13 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
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