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(R)-1-Phenylethanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (R)-1-Phenylethanol
IUPAC Name: (1R)-1-phenylethanol
Molecular Formula: C10H10O2
SMILES: CC(C1=CC=CC=C1)O
Inchi: 1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1
Inchi Key: WAPNOHKVXSQRPX-SSDOTTSWSA-N
Cas No: 1517-69-7

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 637516
Zinc: ZINC896625
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.19
Mass (g/mol) 122.073
Molar Refractivity 47.43
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 11.00 
Boiling Point (°C@760.00mm Hg) 206.00 to 207.00
Vapor Pressure (mmHg@25.00 °C) 0.139
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 1.74
iLOGP 2.30
XLOGP3 2.62
WLOGP 1.76
MLOGP 2.20
ESOL Log S -2.67
ESOL Solubility (mg/ml) 0.348
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.82
Ali Solubility (mg/ml) 0.24
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.55
Silicos-IT Solubility (mg/ml) 0.45
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) -5.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.893
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.155
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