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Isojasmone

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: Isojasmone
IUPAC Name: 2-methyl-3-[(E)-pent-2-enyl]cyclopent-2-en-1-one
Molecular Formula: C11H16O
SMILES: CCC=CCC1=C(C(=O)CC1)C
Inchi: 1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4+
Inchi Key: GVONPEQEUQYVNH-SNAWJCMRSA-N
Cas No: 11050-62-7

Functional Group

Alkene
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6435841
Zinc: ZINC1850719
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.24
Mass (g/mol) 164.12
Molar Refractivity 52.13
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 251.00 to 252.00
Vapor Pressure (mmHg@25.00 °C) 0.0201
Vapor Density (Air =1)
Fraction Csp3 0.55
LogP 3.022
iLOGP 2.56
XLOGP3 2.20
WLOGP 3.02
MLOGP 2.39
ESOL Log S -2.05
ESOL Solubility (mg/ml) 1.48
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.19
Ali Solubility (mg/ml) 1.05
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.79
Silicos-IT Solubility (mg/ml) 0.27
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) -5.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.04
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.086
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