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Butyl oleate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Butyl oleate
IUPAC Name: butyl (Z)-octadec-9-enoate
Molecular Formula: C11H18O
SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCCCC
Inchi: 1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
Inchi Key: WIBFFTLQMKKBLZ-SEYXRHQNSA-N
Cas No: 142-77-8

Functional Group

Acid
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5354342
Zinc: ZINC85480590
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.26
Mass (g/mol) 338.318
Molar Refractivity 51.19
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) -26.5
Boiling Point (°C@760.00mm Hg) 414.00 to 415.00
Vapor Pressure (mmHg@25.00 °C) 0.000002
Vapor Density (Air =1)
Fraction Csp3 0.82
LogP 7.367
iLOGP 2.36
XLOGP3 3.20
WLOGP 2.36
MLOGP 2.59
ESOL Log S -2.82
ESOL Solubility (mg/ml) 0.251
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.30
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.97
Silicos-IT Solubility (mg/ml) 1.77
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.929
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.061
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