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Tripropionin

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Tripropionin
IUPAC Name: 2,3-di(propanoyloxy)propyl propanoate
Molecular Formula: C12H20O6
SMILES: CCC(=O)OCC(COC(=O)CC)OC(=O)CC
Inchi: 1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3
Inchi Key: YZWRNSARCRTXDS-UHFFFAOYSA-N
Cas No: 139-45-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 8763
Zinc: ZINC1669521
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 260.28
Mass (g/mol) 260.126
Molar Refractivity 63.65
Net Charge
HBD
HBA 6
Rt Bonds 11
Rings
TPSA 78.90
Hetero Atoms 6
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 175.00 to 176.00 @ 20.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1) 8.95
Fraction Csp3 0.75
LogP 1.215
iLOGP 3.03
XLOGP3 1.66
WLOGP 1.21
MLOGP 1.20
ESOL Log S -1.77
ESOL Solubility (mg/ml) 4.38
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -2.93
Ali Solubility (mg/ml) 0.31
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.19
Silicos-IT Solubility (mg/ml) 1.7
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.302
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.895
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