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Propyl salicylate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Propyl salicylate
IUPAC Name: propyl 2-hydroxybenzoate
Molecular Formula: C10H12O3
SMILES: CCCOC(=O)C1=CC=CC=C1O
Inchi: 1S/C10H12O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6,11H,2,7H2,1H3
Inchi Key: LZFIOSVZIQOVFW-UHFFFAOYSA-N
Cas No: 607-90-9

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 69092
Zinc: ZINC1586489
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.20
Mass (g/mol) 180.079
Molar Refractivity 49.36
Net Charge
HBD 1
HBA 3
Rt Bonds 4
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 97
Boiling Point (°C@760.00mm Hg) 96.00 to 97.00
Vapor Pressure (mmHg@25.00 °C) 239.00to240.00
Vapor Density (Air =1) 0.027
Fraction Csp3 0.30
LogP 1.959
iLOGP 2.47
XLOGP3 3.80
WLOGP 1.96
MLOGP 1.94
ESOL Log S -3.43
ESOL Solubility (mg/ml) 0.067
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.47
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.71
Silicos-IT Solubility (mg/ml) 0.35
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) -4.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.047
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.563
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