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1 hit(s) found in 0.06 seconds
Search term: ICJUBDNDCIISKF
Found by InChIKey (skeleton match)
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ChemSpider ID: |
441873
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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: |
(4S,5R,6R)-5-acetamido-4-amino-6-[2-(4-benzylphenyl)ethyl-propyl-carbamoyl]-5,6-dihydro-4H-pyran-2-carboxylic acid
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SMILES: |
O=C(O)C=3O[C@@H](C(=O)N(CCc1ccc(cc1)Cc2ccccc2)CCC)[C@H](NC(=O)C)[C@@H](N)C=3
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InChI: |
InChI=1/C27H33N3O5/c1-3-14-30(15-13-19-9-11-21(12-10-19)16-20-7-5-4-6-8-20)26(32)25-24(29-18(2)31)22(28)17-23(35-25)27(33)34/h4-12,17,22,24-25H,3,13-16,28H2,1-2H3,(H,29,31)(H,33,34)/t22-,24+,25+/m0/s1
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InChIKey: |
ICJUBDNDCIISKF-ICDZXHCJBR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(4S,5R,6R)-5-(Acetylamino)-4-amino-6-(N-{2-[4-benzylphenyl]ethyl}-N-propylcarbamoyl)-4H-5,6-dihydropyran-2-carboxylic acid
carboxamide deriv. 4am
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:
3.03
XLogP:
3.60
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
0.6
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ACD/LogD (pH 7.4): |
0.19
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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): |
3.94
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ACD/KOC (pH 7.4): |
1.54
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#H bond acceptors: |
8
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#H bond donors: |
4
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#Freely Rotating Bonds: |
11
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Polar Surface Area: |
79.39
Å2
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Index of Refraction: |
1.615
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Molar Refractivity: |
133.27
cm3
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Molar Volume: |
381.3
cm3
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Polarizability: |
52.83
10-24cm3
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Surface Tension: |
60.1
dyne/cm
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Density: |
1.25
g/cm3
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Flash Point: |
408.8
°C
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Enthalpy of Vaporization: |
115.04
kJ/mol
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Boiling Point: |
752.3
°C at 760 mmHg
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Vapour Pressure: |
8.88E-24
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 745.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 342.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.4E-018 (Modified Grain method)
Subcooled liquid VP: 9.94E-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): 10.42
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 921.85 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines-acid
Vinyl/Allyl Ethers-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.26E-022 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.453E-019 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -19.471 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.771
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0561
Biowin2 (Non-Linear Model) : 0.9457
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2836 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8536 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0903
Biowin6 (MITI Non-Linear Model): 0.0009
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1135
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): 1.33E-012 Pa (9.94E-015 mm Hg)
Log Koa (Koawin est ): 21.771
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.26E+006
Octanol/air (Koa) model: 1.45E+009
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 = 176.4925 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.727 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
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 : 2.569E+004
Log Koc: 4.410
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: 2.30 (estimated)
Volatilization from Water:
Henry LC: 8.26E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.552E+018 hours (6.468E+016 days)
Half-Life from Model Lake : 1.693E+019 hours (7.056E+017 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 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 1.94e-006 1.12 1000
Water 18.3 900 1000
Soil 81.6 1.8e+003 1000
Sediment 0.107 8.1e+003 0
Persistence Time: 1.57e+003 hr
Descriptors:
0, 0, 3, 2, 0, 0, 0, 7, 1, 0, 0, 0, 16, 9, 3, 1, 13, 7, 3, 0, 1, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.69 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 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 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| 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 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
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