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cis-3-Octenyl propionate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-3-Octenyl propionate
IUPAC Name: [(Z)-oct-3-enyl] propanoate
Molecular Formula: C16H28O
SMILES: CCCCC=CCCOC(=O)CC
Inchi: 1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-
Inchi Key: NTQOADMSKSBQCI-FPLPWBNLSA-N
Cas No: 94134-03-9

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 20836326
Zinc: ZINC38647448
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 236.39
Mass (g/mol) 184.146
Molar Refractivity 76.64
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C) 0.60 to 1.00
Boiling Point (°C@760.00mm Hg) 237.00 to 238.00
Vapor Pressure (mmHg@25.00 °C) 0.046
Vapor Density (Air =1) 6.4
Fraction Csp3 0.81
LogP 3.076
iLOGP 3.05
XLOGP3 5.57
WLOGP 5.20
MLOGP 3.81
ESOL Log S -4.81
ESOL Solubility (mg/ml) 0.004
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.69
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.77
Silicos-IT Solubility (mg/ml) 0.04
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) -3.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.74
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.002
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