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Estriol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Estriol
IUPAC Name: (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Molecular Formula: C18H24O3
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
Inchi: 1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
Inchi Key: PROQIPRRNZUXQM-ZXXIGWHRSA-N
Cas No: 50-27-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 5756
Zinc: ZINC3815418
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 288.38
Mass (g/mol) 288.173
Molar Refractivity 82.19
Net Charge
HBD 3
HBA 3
Rt Bonds 0
Rings 4
TPSA 60.69
Hetero Atoms 3
Heavy Atoms 21
Aromatic Heavy Atoms 6
Melting Point (°C) 82-86
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 2.58
iLOGP 2.15
XLOGP3 2.45
WLOGP 2.58
MLOGP 2.65
ESOL Log S -3.38
ESOL Solubility (mg/ml) 0.119
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.37
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.94
Silicos-IT Solubility (mg/ml) 0.33
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) -6.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.972
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.71
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
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 1
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0