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Trielaidin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Trielaidin
IUPAC Name: 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate
Molecular Formula: C57H104O6
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC
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-WUOFIQDXSA-N
Cas No: 537-39-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 3
Veber Violations 1
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 5364673
Zinc: ZINC85541324
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 637.72
Mass (g/mol) 884.783
Molar Refractivity 168.01
Net Charge
HBD
HBA 3
Rt Bonds 21
Rings
TPSA 27.69
Hetero Atoms 6
Heavy Atoms 37
Aromatic Heavy Atoms 6
Melting Point (°C) -4
Boiling Point (°C@760.00mm Hg) 237 at 18 atm
Vapor Pressure (mmHg@25.00 °C) 1.15X10-9
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 18.097
iLOGP -13.41
XLOGP3 6.16
WLOGP 2.46
MLOGP -7.06
ESOL Log S -6.41
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -6.52
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -11.15
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Insoluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -5.82
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