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Isodienestrol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Isodienestrol
IUPAC Name: 4-[(2Z,4Z)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
Molecular Formula: C18H18O2
SMILES: C/C=C(C(=C/C)C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
Inchi: 1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3-,18-4-
Inchi Key: NFDFQCUYFHCNBW-XBMAZEBWSA-N
Cas No: 35495-11-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 5356512
Zinc: ZINC4742540
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 384.64
Mass (g/mol) 266.131
Molar Refractivity 125.04
Net Charge
HBD 1
HBA 1
Rt Bonds 6
Rings 2
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 28
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP 4.605
iLOGP 5.12
XLOGP3 7.95
WLOGP 7.62
MLOGP 6.13
ESOL Log S -6.84
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -8.23
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.01
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.617
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.985
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
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 0
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0