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Ethylene oxide

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 oxide
IUPAC Name: oxirane
Molecular Formula: C2H4O
SMILES: C1CO1
Inchi: 1S/C2H4O/c1-2-3-1/h1-2H2
Inchi Key: IAYPIBMASNFSPL-UHFFFAOYSA-N
Cas No: 75-21-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 6354
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 44.05
Mass (g/mol) 44.026
Molar Refractivity 10.70
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 12.53
Hetero Atoms
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) -111
Boiling Point (°C@760.00mm Hg) 10.00 to 11.00
Vapor Pressure (mmHg@25.00 °C) 1310
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.3
iLOGP 1.17
XLOGP3 -0.15
WLOGP 0.02
MLOGP -0.62
ESOL Log S -0.02
ESOL Solubility (mg/ml) 42.2
ESOL Solubility (mol/l) 0.958
ESOL Class: esol_class Very soluble
Ali Log S 0.34
Ali Solubility (mg/ml) 96.7
Ali Solubility (mol/l) 2.19
Ali Class Highly soluble
Silicos-IT LogSw 0.06
Silicos-IT Solubility (mg/ml) 51
Silicos-IT Solubility (mol/l) 1.16
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.54
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.164
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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