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Triolein

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Triolein
IUPAC Name: 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate
Molecular Formula: C57H104O6
SMILES: CCCCCCCC/C=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC
Inchi: 1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
Inchi Key: PHYFQTYBJUILEZ-IUPFWZBJSA-N
Cas No: 122-32-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 5497163
Zinc: ZINC85545180
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 374.27
Mass (g/mol) 884.783
Molar Refractivity 55.29
Net Charge
HBD
HBA 10
Rt Bonds 11
Rings
TPSA 167.00
Hetero Atoms 6
Heavy Atoms 23
Aromatic Heavy Atoms 0
Melting Point (°C) -32
Boiling Point (°C@760.00mm Hg) 818.72
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 18.097
iLOGP -58.01
XLOGP3 -5.88
WLOGP -7.41
MLOGP -1.79
ESOL Log S 2.27
ESOL Solubility (mg/ml) 69700
ESOL Solubility (mol/l) 186
ESOL Class: esol_class Highly soluble
Ali Log S 3.04
Ali Solubility (mg/ml) 414000
Ali Solubility (mol/l) 1110
Ali Class Highly soluble
Silicos-IT LogSw 1.53
Silicos-IT Solubility (mg/ml) 12700
Silicos-IT Solubility (mol/l) 33.9
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -12.76
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.959
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.951
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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