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gamma-Heptalactone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: gamma-Heptalactone
IUPAC Name: 5-propyloxolan-2-one
Molecular Formula: C7H12O2
SMILES: CCCC1CCC(=O)O1
Inchi: 1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3
Inchi Key: VLSVVMPLPMNWBH-UHFFFAOYSA-N
Cas No: 105-21-5

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: 7742
Zinc: ZINC388713
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 128.084
Molar Refractivity 34.93
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 61.00 to 62.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.083
Vapor Density (Air =1) >1
Fraction Csp3 0.86
LogP 1.492
iLOGP 1.84
XLOGP3 1.10
WLOGP 1.49
MLOGP 1.23
ESOL Log S -1.20
ESOL Solubility (mg/ml) 8.17
ESOL Solubility (mol/l) 0.064
ESOL Class: esol_class Very soluble
Ali Log S -1.24
Ali Solubility (mg/ml) 7.29
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -1.54
Silicos-IT Solubility (mg/ml) 3.65
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.515
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.503
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