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Methyl sorbate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methyl sorbate
IUPAC Name: methyl (2E,4E)-hexa-2,4-dienoate
Molecular Formula: C6H10O2
SMILES: CC=CC=CC(=O)OC
Inchi: 1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
Inchi Key: KWKVAGQCDSHWFK-VNKDHWASSA-N
Cas No: 689-89-4

Functional Group

Alkene
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5323650
Zinc: ZINC1665895
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.14
Mass (g/mol) 126.068
Molar Refractivity 31.77
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 12.00 to 15.00
Boiling Point (°C@760.00mm Hg) 180.00 
Vapor Pressure (mmHg@25.00 °C) 0.915
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.292
iLOGP 2.08
XLOGP3 1.31
WLOGP 1.13
MLOGP 1.17
ESOL Log S -1.24
ESOL Solubility (mg/ml) 6.55
ESOL Solubility (mol/l) 0.057
ESOL Class: esol_class Very soluble
Ali Log S -1.46
Ali Solubility (mg/ml) 3.93
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.76
Silicos-IT Solubility (mg/ml) 19.7
Silicos-IT Solubility (mol/l) 0.17
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.07
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.53
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.899
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