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Ethane

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Ethane
IUPAC Name: ethane
Molecular Formula: C2H6
SMILES: CC
Inchi: 1S/C2H6/c1-2/h1-2H3
Inchi Key: OTMSDBZUPAUEDD-UHFFFAOYSA-N
Cas No: 74-84-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 6324
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 30.07
Mass (g/mol) 30.047
Molar Refractivity 11.73
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 2
Aromatic Heavy Atoms 0
Melting Point (°C) -182.79
Boiling Point (°C@760.00mm Hg) -88.8
Vapor Pressure (mmHg@25.00 °C) 28534
Vapor Density (Air =1) 1.04
Fraction Csp3 1.00
LogP 1.81
iLOGP 1.47
XLOGP3 1.30
WLOGP 0.96
MLOGP 1.76
ESOL Log S -0.85
ESOL Solubility (mg/ml) 4.29
ESOL Solubility (mol/l) 0.143
ESOL Class: esol_class Very soluble
Ali Log S -0.90
Ali Solubility (mg/ml) 3.78
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw -0.35
Silicos-IT Solubility (mg/ml) 13.5
Silicos-IT Solubility (mol/l) 0.45
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.152
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.038
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