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Ethylene carbonate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ethylene carbonate
IUPAC Name: 1,3-dioxolan-2-one
Molecular Formula: C3H4O3
SMILES: C1COC(=O)O1
Inchi: 1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2
Inchi Key: KMTRUDSVKNLOMY-UHFFFAOYSA-N
Cas No: 96-49-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7303
Zinc: ZINC1718594
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.06
Mass (g/mol) 88.016
Molar Refractivity 17.18
Net Charge
HBD
HBA 3
Rt Bonds 0
Rings 1
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 38.00 to 40.00
Boiling Point (°C@760.00mm Hg) 248.00 to 249.00
Vapor Pressure (mmHg@25.00 °C) 0.025
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 0.153
iLOGP 1.02
XLOGP3 0.29
WLOGP 0.15
MLOGP -0.83
ESOL Log S -0.57
ESOL Solubility (mg/ml) 23.8
ESOL Solubility (mol/l) 0.27
ESOL Class: esol_class Very soluble
Ali Log S -0.60
Ali Solubility (mg/ml) 22.2
Ali Solubility (mol/l) 0.25
Ali Class Very soluble
Silicos-IT LogSw 0.02
Silicos-IT Solubility (mg/ml) 92.6
Silicos-IT Solubility (mol/l) 1.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.356
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 0.897
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