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Diethyl malonate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Diethyl malonate
IUPAC Name: diethyl propanedioate
Molecular Formula: C7H12O4
SMILES: CCOC(=O)CC(=O)OCC
Inchi: 1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
Inchi Key: IYXGSMUGOJNHAZ-UHFFFAOYSA-N
Cas No: 105-53-3

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: 7761
Zinc: ZINC1648281
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.17
Mass (g/mol) 160.074
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) -51.00 to -50.00
Boiling Point (°C@760.00mm Hg) 199.00 to 200.00
Vapor Pressure (mmHg@25.00 °C) 0.269
Vapor Density (Air =1) 5.52
Fraction Csp3 0.71
LogP 0.503
iLOGP 2.15
XLOGP3 0.96
WLOGP 0.50
MLOGP 0.60
ESOL Log S -1.04
ESOL Solubility (mg/ml) 14.5
ESOL Solubility (mol/l) 0.091
ESOL Class: esol_class Very soluble
Ali Log S -1.65
Ali Solubility (mg/ml) 3.57
Ali Solubility (mol/l) 0.02
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) -6.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.3
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.032
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