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delta-Octalactone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: delta-Octalactone
IUPAC Name: 6-propyloxan-2-one
Molecular Formula: C8H14O2
SMILES: CCCC1CCCC(=O)O1
Inchi: 1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
Inchi Key: FYTRVXSHONWYNE-UHFFFAOYSA-N
Cas No: 698-76-0

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: 12777
Zinc: ZINC4521745
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 2
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 115.00 to 117.00 @ 12.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.039
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 1.882
iLOGP 2.06
XLOGP3 1.86
WLOGP 1.88
MLOGP 1.57
ESOL Log S -1.76
ESOL Solubility (mg/ml) 2.46
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -2.03
Ali Solubility (mg/ml) 1.32
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.84
Silicos-IT Solubility (mg/ml) 2.06
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) -5.85
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.723
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.617
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