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Acetyl tributyl citrate

Odors

Receptor Interaction

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

Odor Profile

Strength: low
Threshold: 50 mg/L.

General Information

Common Name: Acetyl tributyl citrate
IUPAC Name: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
Molecular Formula: C20H34O8
SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C
Inchi: 1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
Inchi Key: QZCLKYGREBVARF-UHFFFAOYSA-N
Cas No: 77-90-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 6505
Zinc: ZINC3875493
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 402.48
Mass (g/mol) 402.225
Molar Refractivity 103.43
Net Charge
HBD
HBA 8
Rt Bonds 19
Rings
TPSA 105.20
Hetero Atoms 8
Heavy Atoms 28
Aromatic Heavy Atoms 0
Melting Point (°C) -76.00 to -75.00
Boiling Point (°C@760.00mm Hg) 172.00 to 173.00
Vapor Pressure (mmHg@25.00 °C) 0.8
Vapor Density (Air =1) 14.1
Fraction Csp3 0.80
LogP 3.098
iLOGP 4.32
XLOGP3 3.29
WLOGP 3.10
MLOGP 2.31
ESOL Log S -3.15
ESOL Solubility (mg/ml) 0.282
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -5.17
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.61
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.235
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.51
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 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0