OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

gamma-Octalactone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: gamma-Octalactone
IUPAC Name: 5-butyloxolan-2-one
Molecular Formula: C8H14O2
SMILES: CCCCC1CCC(=O)O1
Inchi: 1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
Inchi Key: IPBFYZQJXZJBFQ-UHFFFAOYSA-N
Cas No: 104-50-7

Functional Group

Lactone

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7704
Zinc: ZINC3860658
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 142.099
Molar Refractivity 39.74
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 234
Vapor Pressure (mmHg@25.00 °C) 0.041
Vapor Density (Air =1) >1
Fraction Csp3 0.88
LogP 1.882
iLOGP 2.11
XLOGP3 1.64
WLOGP 1.88
MLOGP 1.57
ESOL Log S -1.56
ESOL Solubility (mg/ml) 3.95
ESOL Solubility (mol/l) 0.028
ESOL Class: esol_class Very soluble
Ali Log S -1.81
Ali Solubility (mg/ml) 2.23
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.96
Silicos-IT Solubility (mg/ml) 1.54
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) -6.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.535
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.92
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