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Estroral

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Estroral
IUPAC Name: 4-[(2Z,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
Molecular Formula: C18H18O2
SMILES: C/C=C(C1=CC=C(C=C1)O)/C(=CC)/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-CCHMCBCZSA-N
Cas No: 84-17-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 5390103
Zinc: ZINC12503200
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 435.43
Mass (g/mol) 266.131
Molar Refractivity 99.76
Net Charge
HBD 4
HBA 10
Rt Bonds 8
Rings 2
TPSA 238.20
Hetero Atoms 2
Heavy Atoms 28
Aromatic Heavy Atoms 5
Melting Point (°C) 227-228
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 4.605
iLOGP 0.68
XLOGP3 0.27
WLOGP -0.46
MLOGP -1.30
ESOL Log S -2.31
ESOL Solubility (mg/ml) 2.11
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -4.83
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -0.19
Silicos-IT Solubility (mg/ml) 282
Silicos-IT Solubility (mol/l) 0.65
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -8.76
Bioavailability Score 0.11
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