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Dimethyl glutarate

Odors

Receptor Interaction

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

General Information

Common Name: Dimethyl glutarate
IUPAC Name: dimethyl pentanedioate
Molecular Formula: C7H12O4
SMILES: COC(=O)CCCC(=O)OC
Inchi: 1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3
Inchi Key: XTDYIOOONNVFMA-UHFFFAOYSA-N
Cas No: 1119-40-0

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 14242
Zinc: ZINC1689142
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.17
Mass (g/mol) 60.074
Molar Refractivity 38.33
Net Charge
HBD
HBA 4
Rt Bonds 6
Rings
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 48.00 to 50.00
Boiling Point (°C@760.00mm Hg) 213.00 to 215.00
Vapor Pressure (mmHg@25.00 °C) 0.185
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP 0.503
iLOGP 2.16
XLOGP3 0.62
WLOGP 0.50
MLOGP 0.60
ESOL Log S -0.83
ESOL Solubility (mg/ml) 23.8
ESOL Solubility (mol/l) 0.149
ESOL Class: esol_class Very soluble
Ali Log S -1.30
Ali Solubility (mg/ml) 8.04
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -1.24
Silicos-IT Solubility (mg/ml) 9.3
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.239
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.967
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