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Tristearin

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Tristearin
IUPAC Name: 2,3-di(octadecanoyloxy)propyl octadecanoate
Molecular Formula: C57H110O6
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Inchi: 1S/C57H110O6/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/h54H,4-53H2,1-3H3
Inchi Key: DCXXMTOCNZCJGO-UHFFFAOYSA-N
Cas No: 555-43-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 11146
Zinc: ZINC85545202
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 891.48
Mass (g/mol) 890.83
Molar Refractivity 279.97
Net Charge
HBD
HBA 6
Rt Bonds 56
Rings
TPSA 78.90
Hetero Atoms 6
Heavy Atoms 63
Aromatic Heavy Atoms 0
Melting Point (°C) 55
Boiling Point (°C@760.00mm Hg) 812.00 to 813.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.95
LogP 18.769
iLOGP 11.74
XLOGP3 25.19
WLOGP 18.77
MLOGP 9.75
ESOL Log S -17.54
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -27.35
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -19.64
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Insoluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) 6.15
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.876
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.498
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