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Allyl salicylate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Allyl salicylate
IUPAC Name: prop-2-enyl 2-hydroxybenzoate
Molecular Formula: C10H10O3
SMILES: C=CCOC(=O)C1=CC=CC=C1O
Inchi: 1S/C10H10O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6,11H,1,7H2
Inchi Key: YYKBLDCLPBWOOE-UHFFFAOYSA-N
Cas No: 10484-09-0

Functional Group

Acid
Alcohols
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 66330
Zinc: ZINC1600443
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.18
Mass (g/mol) 178.063
Molar Refractivity 48.88
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)
Boiling Point (°C@760.00mm Hg) 247.00 to 250.00
Vapor Pressure (mmHg@25.00 °C) 0.015
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 1.735
iLOGP 2.41
XLOGP3 3.19
WLOGP 1.73
MLOGP 1.86
ESOL Log S -3.03
ESOL Solubility (mg/ml) 0.166
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.84
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.36
Silicos-IT Solubility (mg/ml) 0.78
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) -5.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.887
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.487
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