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A-Methapred

Odors

No information available

Receptor Interaction

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

General Information

Common Name: A-Methapred
IUPAC Name: 11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Molecular Formula: C22H30O5
SMILES: CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
Inchi: 1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3
Inchi Key: VHRSUDSXCMQTMA-UHFFFAOYSA-N
Cas No: 83-43-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 4159
Zinc: ZINC3875560
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 374.47
Mass (g/mol) 374.209
Molar Refractivity 101.87
Net Charge
HBD 3
HBA 5
Rt Bonds 2
Rings 4
TPSA 94.83
Hetero Atoms 5
Heavy Atoms 27
Aromatic Heavy Atoms 0
Melting Point (°C) 232.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 1.804
iLOGP 2.26
XLOGP3 1.95
WLOGP 1.80
MLOGP 1.52
ESOL Log S -3.26
ESOL Solubility (mg/ml) 0.207
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.57
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.31
Silicos-IT Solubility (mg/ml) 1.82
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.20
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.927
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.807
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 1