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Dihydrojasmone lactone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dihydrojasmone lactone
IUPAC Name: 5-hexyl-5-methyloxolan-2-one
Molecular Formula: C11H20O2
SMILES: CCCCCCC1(CCC(=O)O1)C
Inchi: 1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3
Inchi Key: ALWUKGXLBSQSMA-UHFFFAOYSA-N
Cas No: 7011-83-8

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 285097
Zinc: ZINC5053120
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.28
Mass (g/mol) 184.146
Molar Refractivity 54.16
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 135.00 @ 0.50 mm Hg
Vapor Pressure (mmHg@25.00 °C) 1.14
Vapor Density (Air =1)
Fraction Csp3 0.91
LogP 3.053
iLOGP 3.05
XLOGP3 3.19
WLOGP 2.91
MLOGP 2.48
ESOL Log S -2.73
ESOL Solubility (mg/ml) 0.345
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.41
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.23
Silicos-IT Solubility (mg/ml) 1.08
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.944
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.961
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