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9-Decen-5-olide

Odors

Receptor Interaction

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

General Information

Common Name: 9-Decen-5-olide
IUPAC Name: 6-pent-4-enyloxan-2-one
Molecular Formula: C12H24O
SMILES: C=CCCCC1CCCC(=O)O1
Inchi: 1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h2,9H,1,3-8H2
Inchi Key: CRLRWPURSWMXHH-UHFFFAOYSA-N
Cas No: 74585-00-5

Functional Group

Cyclic
Ketones

Drug Likeness

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

Cross References

PubChem: 21885377
Zinc: ZINC196561083
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.32
Mass (g/mol) 168.115
Molar Refractivity 60.23
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings 1
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 276.00 to 279.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 2.438
iLOGP 2.81
XLOGP3 3.98
WLOGP 3.24
MLOGP 3.27
ESOL Log S -3.23
ESOL Solubility (mg/ml) 0.109
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.11
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.27
Silicos-IT Solubility (mg/ml) 0.99
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -4.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.757
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.348
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