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cis-2-Butene-1,4-Diol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: cis-2-Butene-1,4-Diol
IUPAC Name: (Z)-but-2-ene-1,4-diol
Molecular Formula: C4H8O2
SMILES: C(/C=CCO)O
Inchi: 1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-
Inchi Key: ORTVZLZNOYNASJ-UPHRSURJSA-N
Cas No: 6117-80-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 643790
Zinc: ZINC5225095
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 205.17
Mass (g/mol) 88.052
Molar Refractivity 43.76
Net Charge
HBD
HBA 4
Rt Bonds 0
Rings
TPSA 59.59
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 141-149 @20 mmHg
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1) 3
Fraction Csp3 0.00
LogP -0.473
iLOGP -5.16
XLOGP3 0.91
WLOGP 1.60
MLOGP 1.20
ESOL Log S -2.03
ESOL Solubility (mg/ml) 1.93
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -1.75
Ali Solubility (mg/ml) 3.67
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.54
Silicos-IT Solubility (mg/ml) 0.6
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -6.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.219
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.927
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