OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Tricaprylin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Tricaprylin
IUPAC Name: 2,3-di(octanoyloxy)propyl octanoate
Molecular Formula: C27H50O6
SMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
Inchi: 1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
Inchi Key: VLPFTAMPNXLGLX-UHFFFAOYSA-N
Cas No: 538-23-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 3
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 10850
Zinc: ZINC8214697 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 470.68
Mass (g/mol) 470.361
Molar Refractivity 135.76
Net Charge
HBD
HBA 6
Rt Bonds 26
Rings
TPSA 78.90
Hetero Atoms 6
Heavy Atoms 33
Aromatic Heavy Atoms 0
Melting Point (°C) 9.00 to 11.00
Boiling Point (°C@760.00mm Hg) 232.00 to 234.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.89
LogP 7.066
iLOGP 5.90
XLOGP3 8.94
WLOGP 7.07
MLOGP 4.66
ESOL Log S -6.67
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -10.49
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -8.11
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -2.82
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.782
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 1
Acute Oral Toxicity 1.664
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