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Ethyl salicylate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl salicylate
IUPAC Name: ethyl 2-hydroxybenzoate
Molecular Formula: C9H10O3
SMILES: CCOC(=O)C1=CC=CC=C1O
Inchi: 1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
Inchi Key: GYCKQBWUSACYIF-UHFFFAOYSA-N
Cas No: 118-61-6

Functional Group

Esters
Phenol

Drug Likeness

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

Cross References

PubChem: 8365
Zinc: ZINC157490
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.17
Mass (g/mol) 166.063
Molar Refractivity 44.55
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 1.00 to 3.00
Boiling Point (°C@760.00mm Hg) 233.00 to 235.00
Vapor Pressure (mmHg@25.00 °C) 0.035
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.569
iLOGP 2.05
XLOGP3 2.95
WLOGP 1.57
MLOGP 1.64
ESOL Log S -2.90
ESOL Solubility (mg/ml) 0.209
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.59
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.29
Silicos-IT Solubility (mg/ml) 0.84
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.22
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.923
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.812
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