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1,2-Diphenylethanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1,2-Diphenylethanol
IUPAC Name: 1,2-diphenylethanol
Molecular Formula: C14H14O
SMILES: C1=CC=C(C=C1)CC(C2=CC=CC=C2)O
Inchi: 1S/C14H14O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14-15H,11H2
Inchi Key: GBGXVCNOKWAMIP-UHFFFAOYSA-N
Cas No: 614-29-9

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 94178
Zinc: ZINC1230350
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.26
Mass (g/mol) 198.104
Molar Refractivity 61.86
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings 2
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 12
Melting Point (°C) 67
Boiling Point (°C@760.00mm Hg) 308.00 to 309.00
Vapor Pressure (mmHg@25.00 °C) 0.000301
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 2.963
iLOGP 2.36
XLOGP3 3.03
WLOGP 2.64
MLOGP 3.34
ESOL Log S -3.37
ESOL Solubility (mg/ml) 0.084
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.12
Ali Solubility (mg/ml) 0.15
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.80
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.811
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.549
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0