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

Acetyl triethyl citrate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Acetyl triethyl citrate
IUPAC Name: triethyl 2-acetyloxypropane-1,2,3-tricarboxylate
Molecular Formula: C14H22O8
SMILES: CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)OC(=O)C
Inchi: 1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3
Inchi Key: WEAPVABOECTMGR-UHFFFAOYSA-N
Cas No: 77-89-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 6504
Zinc: ZINC3875492
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 318.32
Mass (g/mol) 318.131
Molar Refractivity 74.59
Net Charge
HBD
HBA 8
Rt Bonds 13
Rings
TPSA 105.20
Hetero Atoms 8
Heavy Atoms 22
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 326.00 to 327.00
Vapor Pressure (mmHg@25.00 °C) 0.0002
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP 0.758
iLOGP 3.31
XLOGP3 0.64
WLOGP 0.76
MLOGP 0.87
ESOL Log S -1.36
ESOL Solubility (mg/ml) 13.9
ESOL Solubility (mol/l) 0.044
ESOL Class: esol_class Very soluble
Ali Log S -2.42
Ali Solubility (mg/ml) 1.2
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.24
Silicos-IT Solubility (mg/ml) 1.84
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) -7.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.782
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.776
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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