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Validamycin A

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Validamycin A
IUPAC Name: Validamycin
Molecular Formula: C20H35NO13
SMILES: C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO
Inchi: 1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
Inchi Key: JARYYMUOCXVXNK-CSLFJTBJSA-N
Cas No: 37248-47-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 2
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 443629
Zinc: ZINC8437016
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 497.49
Mass (g/mol) 497.211
Molar Refractivity 109.19
Net Charge
HBD 12
HBA 14
Rt Bonds 7
Rings 3
TPSA 253.02
Hetero Atoms 14
Heavy Atoms 34
Aromatic Heavy Atoms 0
Melting Point (°C) 130-135  
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP -6.753
iLOGP 0.68
XLOGP3 -6.29
WLOGP -6.75
MLOGP -5.18
ESOL Log S 1.50
ESOL Solubility (mg/ml) 15700
ESOL Solubility (mol/l) 31.6
ESOL Class: esol_class Highly soluble
Ali Log S 1.66
Ali Solubility (mg/ml) 22900
Ali Solubility (mol/l) 46
Ali Class Highly soluble
Silicos-IT LogSw 4.63
Silicos-IT Solubility (mg/ml) 21000000
Silicos-IT Solubility (mol/l) 42300
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -13.80
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.147
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.573
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0