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9-Tetradecen-5-olide

Odors

Receptor Interaction

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

General Information

Common Name: 9-Tetradecen-5-olide
IUPAC Name: 6-non-4-enyloxan-2-one
Molecular Formula: C14H24O2
SMILES: CCCCC=CCCCC1CCCC(=O)O1
Inchi: 1S/C14H24O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h5-6,13H,2-4,7-12H2,1H3
Inchi Key: JAJFALMXCYETOU-UHFFFAOYSA-N
Cas No: 15456-70-9

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 121237820
Zinc: ZINC60328259
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 224.34
Mass (g/mol) 224.178
Molar Refractivity 68.11
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 344.00 to 345.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.79
LogP 3.999
iLOGP 3.32
XLOGP3 4.17
WLOGP 4.00
MLOGP 3.19
ESOL Log S -3.40
ESOL Solubility (mg/ml) 0.09
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.43
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.58
Silicos-IT Solubility (mg/ml) 0.06
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.801
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.189
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0