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Triacetin

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Triacetin
IUPAC Name: 2,3-diacetyloxypropyl acetate
Molecular Formula: C9H14O6
SMILES: CC(=O)OCC(COC(=O)C)OC(=O)C
Inchi: 1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
Inchi Key: URAYPUMNDPQOKB-UHFFFAOYSA-N
Cas No: 102-76-1

Functional Group

Esters
Ethers

Drug Likeness

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

Cross References

PubChem: 5541
Zinc: ZINC1530705 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 218.20
Mass (g/mol) 218.079
Molar Refractivity 49.23
Net Charge
HBD
HBA 6
Rt Bonds 8
Rings
TPSA 78.90
Hetero Atoms 6
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 3.00 to 4.00
Boiling Point (°C@760.00mm Hg) 258.00 to 260.00
Vapor Pressure (mmHg@25.00 °C) 0.014
Vapor Density (Air =1) 7.52
Fraction Csp3 0.67
LogP 0.044
iLOGP 2.41
XLOGP3 0.25
WLOGP 0.04
MLOGP 0.32
ESOL Log S -0.82
ESOL Solubility (mg/ml) 32.8
ESOL Solubility (mol/l) 0.151
ESOL Class: esol_class Very soluble
Ali Log S -1.47
Ali Solubility (mg/ml) 7.44
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.97
Silicos-IT Solubility (mg/ml) 23.1
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.306
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.854
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 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0