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Oxymetholone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Oxymetholone
IUPAC Name: (2Z,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Formula: C21H32O3
SMILES: CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C
Inchi: 1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1
Inchi Key: ICMWWNHDUZJFDW-DHODBPELSA-N
Cas No: 434-07-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 5281034
Zinc: ZINC118912450
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 332.48
Mass (g/mol) 332.235
Molar Refractivity 96.58
Net Charge
HBD 2
HBA 3
Rt Bonds 0
Rings 4
TPSA 57.53
Hetero Atoms 3
Heavy Atoms 24
Aromatic Heavy Atoms 0
Melting Point (°C) 185-190
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 5.1X10-11
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 4.401
iLOGP 3.18
XLOGP3 4.37
WLOGP 4.40
MLOGP 3.17
ESOL Log S -4.65
ESOL Solubility (mg/ml) 0.007
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.29
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.54
Silicos-IT Solubility (mg/ml) 0.1
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -5.23
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.968
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.389
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
Hepatotoxicity 1
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 0
OCT2 inhibitor 1