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1 hit(s) found in 0.08 seconds
Search term: OBYNNBLMTRXGQD
Found by InChIKey (skeleton match)
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ChemSpider ID: |
134226
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Empirical Formula: |
C17H21NO4
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Molecular Weight: |
303.3529
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Nominal Mass: |
303
Da
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Average Mass: |
303.3529
Da
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Monoisotopic Mass: |
303.147058
Da
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Systematic Name: |
ethyl 2-[8-(1-hydroxyethyl)-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetate
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SMILES: |
O=C(OCC)CC3OCCc2c3nc1c(cccc12)C(O)C
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InChI: |
InChI=1/C17H21NO4/c1-3-21-15(20)9-14-17-13(7-8-22-14)12-6-4-5-11(10(2)19)16(12)18-17/h4-6,10,14,18-19H,3,7-9H2,1-2H3
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InChIKey: |
OBYNNBLMTRXGQD-UHFFFAOYAE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
101901-08-0
[RN]
1-Ethyl-8-(1'-hydroxyethyl)-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid
1-Ethyl-8-(1'-hydroxyethyl)-1,3,4,9-tetrahydropyrano(3,4-b)-indole-1-acetic acid
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
1.69
XLogP:
1.80
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
5
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#H bond donors: |
2
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#Freely Rotating Bonds: |
6
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Polar Surface Area: |
49.69
Å2
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Index of Refraction: |
1.599
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Molar Refractivity: |
83.76
cm3
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Molar Volume: |
244.8
cm3
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Polarizability: |
33.2
10-24cm3
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Surface Tension: |
53.3
dyne/cm
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Density: |
1.238
g/cm3
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Flash Point: |
255.6
°C
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Enthalpy of Vaporization: |
80.8
kJ/mol
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Boiling Point: |
499
°C at 760 mmHg
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Vapour Pressure: |
8.92E-11
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 450.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.4E-010 (Modified Grain method)
Subcooled liquid VP: 5.93E-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): 148.9
log Kow used: 2.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 887.05 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.25E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.753E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (KowWin est)
Log Kaw used: -13.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.512
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6433
Biowin2 (Non-Linear Model) : 0.7400
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7454 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6902 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3848
Biowin6 (MITI Non-Linear Model): 0.2702
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3144
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): 7.91E-007 Pa (5.93E-009 mm Hg)
Log Koa (Koawin est ): 15.512
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79
Octanol/air (Koa) model: 798
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 233.9477 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.549 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 149.4
Log Koc: 2.174
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec
Kb Half-Life at pH 8: 1.303 years
Kb Half-Life at pH 7: 13.034 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.360 (BCF = 2.291)
log Kow used: 2.22 (estimated)
Volatilization from Water:
Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.158E+011 hours (3.399E+010 days)
Half-Life from Model Lake : 8.9E+012 hours (3.708E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.51 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.41 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 2.06e-006 1.1 1000
Water 19.4 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.1 8.1e+003 0
Persistence Time: 1.53e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 4, 1, 0, 1, 2, 10, 3, 6, 0, 9, 2, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | TK, thymidine kinase | 1kim | 0.02 |
| 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 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 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 |
| 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 | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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