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1 hit(s) found in 0.06 seconds
Search term: VSKDBFPGGSBFRY
Found by InChIKey (skeleton match)
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ChemSpider ID: |
112857
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Empirical Formula: |
C27H33N3O5
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Molecular Weight: |
479.568
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Nominal Mass: |
479
Da
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Average Mass: |
479.568
Da
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Monoisotopic Mass: |
479.242021
Da
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Systematic Name: |
2-[[(1S)-1-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-4-phenyl-butanoic acid
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SMILES: |
O=C(O)C(N[C@H](C(=O)N[C@H](C(=O)O)Cc2c1ccccc1nc2)C(C)CC)CCc3ccccc3
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InChI: |
InChI=1/C27H33N3O5/c1-3-17(2)24(29-22(26(32)33)14-13-18-9-5-4-6-10-18)25(31)30-23(27(34)35)15-19-16-28-21-12-8-7-11-20(19)21/h4-12,16-17,22-24,28-29H,3,13-15H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/t17?,22?,23-,24-/m0/s1
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InChIKey: |
VSKDBFPGGSBFRY-JCXRFBJNBD
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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:
4.42
XLogP:
-0.50
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
0.94
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ACD/LogD (pH 7.4): |
0.59
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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): |
2
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ACD/KOC (pH 7.4): |
1
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#H bond acceptors: |
8
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#H bond donors: |
5
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#Freely Rotating Bonds: |
13
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Polar Surface Area: |
81.08
Å2
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Index of Refraction: |
1.616
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Molar Refractivity: |
133.7
cm3
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Molar Volume: |
382.4
cm3
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Polarizability: |
53
10-24cm3
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Surface Tension: |
57
dyne/cm
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Density: |
1.253
g/cm3
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Flash Point: |
416.4
°C
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Enthalpy of Vaporization: |
116.87
kJ/mol
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Boiling Point: |
764.9
°C at 760 mmHg
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Vapour Pressure: |
1.33E-24
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 769.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 346.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.84E-019 (Modified Grain method)
Subcooled liquid VP: 2.23E-015 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): 0.329
log Kow used: 1.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.37556 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.90E-023 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 9.283E-019 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.64 (KowWin est)
Log Kaw used: -21.110 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2660
Biowin2 (Non-Linear Model) : 0.9858
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7111 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0435 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3246
Biowin6 (MITI Non-Linear Model): 0.0009
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9312
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): 2.97E-013 Pa (2.23E-015 mm Hg)
Log Koa (Koawin est ): 22.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E+007
Octanol/air (Koa) model: 1.38E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 329.5103 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.371 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.154E+006
Log Koc: 6.618
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 = 0.500 (BCF = 3.162)
log Kow used: 1.64 (estimated)
Volatilization from Water:
Henry LC: 1.9E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.748E+019 hours (2.812E+018 days)
Half-Life from Model Lake : 7.362E+020 hours (3.067E+019 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 2.57e-007 0.779 1000
Water 30.1 900 1000
Soil 69.8 1.8e+003 1000
Sediment 0.0831 8.1e+003 0
Persistence Time: 1.25e+003 hr
Descriptors:
0, 0, 0, 5, 1, 0, 0, 8, 0, 0, 0, 0, 15, 9, 3, 0, 15, 6, 3, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.04 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 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 |
| 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 |
| 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 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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