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Phenethyl salicylate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Phenethyl salicylate
IUPAC Name: 2-phenylethyl 2-hydroxybenzoate
Molecular Formula: C15H14O3
SMILES: C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2O
Inchi: 1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
Inchi Key: YNMSDIQQNIRGDP-UHFFFAOYSA-N
Cas No: 87-22-9

Functional Group

Esters
Phenol

Drug Likeness

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

Cross References

PubChem: 62332
Zinc: ZINC397608
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 242.27
Mass (g/mol) 242.094
Molar Refractivity 69.04
Net Charge
HBD 1
HBA 3
Rt Bonds 5
Rings 2
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 18
Aromatic Heavy Atoms 12
Melting Point (°C) 44
Boiling Point (°C@760.00mm Hg) 370.00 
Vapor Pressure (mmHg@25.00 °C) 0.000002
Vapor Density (Air =1)
Fraction Csp3 0.13
LogP 2.792
iLOGP 2.42
XLOGP3 4.54
WLOGP 2.79
MLOGP 3.06
ESOL Log S -4.37
ESOL Solubility (mg/ml) 0.01
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.24
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.84
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) -4.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.985
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.704
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
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