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delta-Hexalactone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: delta-Hexalactone
IUPAC Name: 6-methyloxan-2-one
Molecular Formula: C6H10O2
SMILES: CC1CCCC(=O)O1
Inchi: 1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3
Inchi Key: RZTOWFMDBDPERY-UHFFFAOYSA-N
Cas No: 823-22-3

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 13204
Zinc: ZINC4521558
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.14
Mass (g/mol) 114.068
Molar Refractivity 30.13
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 31
Boiling Point (°C@760.00mm Hg) 110.00 to 112.00 @ 15.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.145
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 1.102
iLOGP 1.59
XLOGP3 0.97
WLOGP 1.10
MLOGP 0.88
ESOL Log S -1.16
ESOL Solubility (mg/ml) 7.92
ESOL Solubility (mol/l) 0.069
ESOL Class: esol_class Very soluble
Ali Log S -1.11
Ali Solubility (mg/ml) 8.86
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -1.00
Silicos-IT Solubility (mg/ml) 11.5
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.31
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.414
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.404
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