Methyl jasmonate

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium
Threshold: 5.7 ppm

General Information

Common Name: Methyl jasmonate
IUPAC Name: methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
Molecular Formula: C32H60O10
SMILES: CCC=CCC1C(CCC1=O)CC(=O)OC
Inchi: 1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
Inchi Key: GEWDNTWNSAZUDX-WQMVXFAESA-N
Cas No: 1211-29-6

Functional Group

Esters
Ketones

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 3
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 5281929
Zinc: ZINC4654657
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 604.81
Mass (g/mol) 224.141
Molar Refractivity 163.55
Net Charge
HBD 3
HBA 10
Rt Bonds 31
Rings 1
TPSA 133.14
Hetero Atoms 3
Heavy Atoms 42
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 94.00 @ 0.05 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) >1
Fraction Csp3 0.91
LogP 2.501
iLOGP 6.85
XLOGP3 4.84
WLOGP 4.12
MLOGP 0.57
ESOL Log S -4.59
ESOL Solubility (mg/ml) 0.015
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.37
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.49
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.996
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.317
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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