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Diethyl maleate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Diethyl maleate
IUPAC Name: diethyl (Z)-but-2-enedioate
Molecular Formula: C16H28O4
SMILES: CCOC(=O)C=CC(=O)OCC
Inchi: 1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-
Inchi Key: IEPRKVQEAMIZSS-WAYWQWQTSA-N
Cas No: 141-05-9

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 5271566
Zinc: ZINC100004207
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 284.39
Mass (g/mol) 172.074
Molar Refractivity 81.12
Net Charge
HBD
HBA 4
Rt Bonds 14
Rings
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 20
Aromatic Heavy Atoms 0
Melting Point (°C) -10.00 to -8.00
Boiling Point (°C@760.00mm Hg) 218.00 
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1) 5.93
Fraction Csp3 0.75
LogP 0.669
iLOGP 4.30
XLOGP3 4.88
WLOGP 3.79
MLOGP 3.07
ESOL Log S -3.75
ESOL Solubility (mg/ml) 0.05
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.72
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.17
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.57
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.263
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.508
Carcinogenicity (Binary) 1
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