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2-Phenylethanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Phenylethanol
IUPAC Name: 2-phenylethanol
Molecular Formula: C8H10O
SMILES: C1=CC=C(C=C1)CCO
Inchi: 1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Inchi Key: WRMNZCZEMHIOCP-UHFFFAOYSA-N
Cas No: 60-12--8

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6054
Zinc: ZINC895934
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.16
Mass (g/mol) 122.073
Molar Refractivity 37.38
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -27.00 to -25.80
Boiling Point (°C@760.00mm Hg) 219.00 to 221.00
Vapor Pressure (mmHg@25.00 °C) 0.087
Vapor Density (Air =1) 4.21
Fraction Csp3 0.25
LogP 1.221
iLOGP 1.70
XLOGP3 1.36
WLOGP 1.22
MLOGP 1.87
ESOL Log S -1.82
ESOL Solubility (mg/ml) 1.87
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -1.39
Ali Solubility (mg/ml) 5.01
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.58
Silicos-IT Solubility (mg/ml) 0.32
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.436
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.655
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