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Trimethyl citrate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Trimethyl citrate
IUPAC Name: trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
Molecular Formula: C9H14O7
SMILES: COC(=O)CC(CC(=O)OC)(C(=O)OC)O
Inchi: 1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
Inchi Key: HDDLVZWGOPWKFW-UHFFFAOYSA-N
Cas No: 1587-20-8

Functional Group

Alcohols
Esters

Drug Likeness

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

Cross References

PubChem: 74112
Zinc: ZINC1701815
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 234.20
Mass (g/mol) 234.074
Molar Refractivity 50.43
Net Charge
HBD 1
HBA 7
Rt Bonds 8
Rings
TPSA 99.13
Hetero Atoms 7
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 79.3
Boiling Point (°C@760.00mm Hg) 285
Vapor Pressure (mmHg@25.00 °C) 0.007
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP -0.983
iLOGP 1.92
XLOGP3 -1.03
WLOGP -0.98
MLOGP -0.48
ESOL Log S -0.12
ESOL Solubility (mg/ml) 180
ESOL Solubility (mol/l) 0.767
ESOL Class: esol_class Very soluble
Ali Log S -0.56
Ali Solubility (mg/ml) 63.9
Ali Solubility (mol/l) 0.27
Ali Class Very soluble
Silicos-IT LogSw -0.40
Silicos-IT Solubility (mg/ml) 93.2
Silicos-IT Solubility (mol/l) 0.4
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.396
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.906
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