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cis-4-Decenyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-4-Decenyl acetate
IUPAC Name: [(Z)-dec-4-enyl] acetate
Molecular Formula: C8H16O
SMILES: CCCCCC=CCCCOC(=O)C
Inchi: 1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h7-8H,3-6,9-11H2,1-2H3/b8-7-
Inchi Key: OVBJYGLPPVUWAV-FPLPWBNLSA-N
Cas No: 67452-27-1

Functional Group

Acid
Alkene
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5352830
Zinc: ZINC1996273
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.21
Mass (g/mol) 198.162
Molar Refractivity 41.26
Net Charge
HBD 1
HBA 1
Rt Bonds 5
Rings
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 226.00 to 227.00
Vapor Pressure (mmHg@25.00 °C) 0.084
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 3.466
iLOGP 2.37
XLOGP3 2.21
WLOGP 2.12
MLOGP 2.07
ESOL Log S -1.70
ESOL Solubility (mg/ml) 2.57
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -2.27
Ali Solubility (mg/ml) 0.69
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.77
Silicos-IT Solubility (mg/ml) 2.2
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.792
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.921
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0