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1-Phenyl-1,2-ethanediol

Odors

Receptor Interaction

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

General Information

Common Name: 1-Phenyl-1,2-ethanediol
IUPAC Name: 1-phenylethane-1,2-diol
Molecular Formula: C8H10O2
SMILES: C1=CC=C(C=C1)C(CO)O
Inchi: 1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2
Inchi Key: PWMWNFMRSKOCEY-UHFFFAOYSA-N
Cas No: 93-56-1

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 7149
Zinc: ZINC391853
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.16
Mass (g/mol) 138.068
Molar Refractivity 38.54
Net Charge
HBD 2
HBA 2
Rt Bonds 2
Rings 1
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 67.5
Boiling Point (°C@760.00mm Hg) 273
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 0.712
iLOGP 1.20
XLOGP3 0.37
WLOGP 0.39
MLOGP 0.94
ESOL Log S -1.24
ESOL Solubility (mg/ml) 7.92
ESOL Solubility (mol/l) 0.057
ESOL Class: esol_class Very soluble
Ali Log S -0.78
Ali Solubility (mg/ml) 22.7
Ali Solubility (mol/l) 0.16
Ali Class Very soluble
Silicos-IT LogSw -1.67
Silicos-IT Solubility (mg/ml) 2.95
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.543
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.374
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
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