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1,2-Ethanediol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 1,2-Ethanediol
IUPAC Name: ethane-1,2-diol
Molecular Formula: C2H6O2
SMILES: C(CO)O
Inchi: 1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
Inchi Key: LYCAIKOWRPUZTN-UHFFFAOYSA-N
Cas No: 107-21-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 174
Zinc: ZINC5224354
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 62.07
Mass (g/mol) 62.037
Molar Refractivity 14.05
Net Charge
HBD 2
HBA 2
Rt Bonds 1
Rings
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -12.00 to -11.00
Boiling Point (°C@760.00mm Hg) 197.00 to 198.00
Vapor Pressure (mmHg@25.00 °C) 0.096
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -1.029
iLOGP 0.70
XLOGP3 -1.36
WLOGP -1.03
MLOGP -1.15
ESOL Log S 0.70
ESOL Solubility (mg/ml) 310
ESOL Solubility (mol/l) 4.99
ESOL Class: esol_class Highly soluble
Ali Log S 1.01
Ali Solubility (mg/ml) 636
Ali Solubility (mol/l) 10.2
Ali Class Highly soluble
Silicos-IT LogSw 0.63
Silicos-IT Solubility (mg/ml) 264
Silicos-IT Solubility (mol/l) 4.26
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.64
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.367
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.537
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