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Methandrostenolone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methandrostenolone
IUPAC Name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Molecular Formula: C20H28O2
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C
Inchi: 1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
Inchi Key: XWALNWXLMVGSFR-HLXURNFRSA-N
Cas No: 72-63-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 6300
Zinc: ZINC3875469
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 300.44
Mass (g/mol) 300.209
Molar Refractivity 89.73
Net Charge
HBD 1
HBA 2
Rt Bonds 0
Rings 4
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 22
Aromatic Heavy Atoms 0
Melting Point (°C) 163.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 4.045
iLOGP 3.00
XLOGP3 3.57
WLOGP 4.05
MLOGP 3.73
ESOL Log S -3.95
ESOL Solubility (mg/ml) 0.034
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.04
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.62
Silicos-IT Solubility (mg/ml) 0.07
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) -5.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.173
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.553
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 1