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Ethyl 3-octenoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 3-octenoate
IUPAC Name: ethyl oct-3-enoate
Molecular Formula: C10H18O2
SMILES: CCCCC=CCC(=O)OCC
Inchi: 1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3
Inchi Key: BCMYNNIPTQUKAC-UHFFFAOYSA-N
Cas No: 1117-65-3

Functional Group

Acid
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 161528
Zinc: ZINC2567753
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.25
Mass (g/mol) 170.131
Molar Refractivity 50.99
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 215.00 to 216.00
Vapor Pressure (mmHg@25.00 °C) 0.146
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.686
iLOGP 2.68
XLOGP3 2.97
WLOGP 2.69
MLOGP 2.47
ESOL Log S -2.30
ESOL Solubility (mg/ml) 0.844
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -3.19
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.45
Silicos-IT Solubility (mg/ml) 0.6
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) -5.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.702
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.939
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