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Androstenol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Androstenol
IUPAC Name: 3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular Formula: C19H30O
SMILES: CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C
Inchi: 1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
Inchi Key: KRVXMNNRSSQZJP-PHFHYRSDSA-N
Cas No: 1153-51-1

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 101989
Zinc: ZINC4352598
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 274.44
Mass (g/mol) 274.23
Molar Refractivity 85.16
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 4
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 20
Aromatic Heavy Atoms 0
Melting Point (°C) 141.00 to 143.00
Boiling Point (°C@760.00mm Hg) 374.07 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.89
LogP 4.556
iLOGP 3.30
XLOGP3 5.34
WLOGP 4.56
MLOGP 4.63
ESOL Log S -4.91
ESOL Solubility (mg/ml) 0.003
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.52
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.15
Silicos-IT Solubility (mg/ml) 0.19
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.17
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.823
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 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0