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delta-Nonalactone

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: delta-Nonalactone
IUPAC Name: 6-butyloxan-2-one
Molecular Formula: C9H16O2
SMILES: CCCCC1CCCC(=O)O1
Inchi: 1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3
Inchi Key: PXRBWNLUQYZAAX-UHFFFAOYSA-N
Cas No: 3301-94-8

Functional Group

Esters
Lactone

Drug Likeness

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

Cross References

PubChem: 18698
Zinc: ZINC2027286
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.22
Mass (g/mol) 156.115
Molar Refractivity 44.55
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 250
Vapor Pressure (mmHg@25.00 °C) 0.018
Vapor Density (Air =1) >1
Fraction Csp3 0.89
LogP 2.272
iLOGP 2.31
XLOGP3 2.40
WLOGP 2.27
MLOGP 1.88
ESOL Log S -2.12
ESOL Solubility (mg/ml) 1.18
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.59
Ali Solubility (mg/ml) 0.4
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.25
Silicos-IT Solubility (mg/ml) 0.87
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) -5.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.618
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.725
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