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Polyvinyl alcohol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Polyvinyl alcohol
IUPAC Name: ethenol
Molecular Formula: C2H4O
SMILES: C=CO
Inchi: 1S/C2H4O/c1-2-3/h2-3H,1H2
Inchi Key: IMROMDMJAWUWLK-UHFFFAOYSA-N
Cas No: 9002-89-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 11199
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 44.05
Mass (g/mol) 44.026
Molar Refractivity 12.83
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 20.23
Hetero Atoms
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) 212-267
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP 0.95
XLOGP3 0.50
WLOGP 0.69
MLOGP -0.37
ESOL Log S -0.43
ESOL Solubility (mg/ml) 16.4
ESOL Solubility (mol/l) 0.373
ESOL Class: esol_class Very soluble
Ali Log S -0.49
Ali Solubility (mg/ml) 14.1
Ali Solubility (mol/l) 0.32
Ali Class Very soluble
Silicos-IT LogSw 0.48
Silicos-IT Solubility (mg/ml) 134
Silicos-IT Solubility (mol/l) 3.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.21
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.305
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.273
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