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Dienestrol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dienestrol
IUPAC Name: 4-[(2E,4E)-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-SCGPFSFSSA-N
Cas No: 84-17-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 667476
Zinc: ZINC1283
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.18
Mass (g/mol) 266.131
Molar Refractivity 39.07
Net Charge
HBD 2
HBA 2
Rt Bonds 0
Rings 2
TPSA 89.45
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 9
Melting Point (°C) 227-228
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 4.605
iLOGP 0.44
XLOGP3 0.01
WLOGP 1.02
MLOGP -1.16
ESOL Log S -1.46
ESOL Solubility (mg/ml) 5.33
ESOL Solubility (mol/l) 0.035
ESOL Class: esol_class Very soluble
Ali Log S -1.44
Ali Solubility (mg/ml) 5.52
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.26
Silicos-IT Solubility (mg/ml) 0.84
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.22
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.617
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
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