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1,4-Dihydroxy-2-butene

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 1,4-Dihydroxy-2-butene
IUPAC Name: 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
Inchi Key: ORTVZLZNOYNASJ-UHFFFAOYSA-N
Cas No: 6117-80-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 8065
Zinc: ZINC5225095
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.11
Mass (g/mol) 88.052
Molar Refractivity 23.19
Net Charge
HBD 2
HBA 2
Rt Bonds 2
Rings
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 7
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -0.473
iLOGP 1.23
XLOGP3 -0.81
WLOGP -0.47
MLOGP -0.33
ESOL Log S 0.26
ESOL Solubility (mg/ml) 159
ESOL Solubility (mol/l) 1.8
ESOL Class: esol_class Highly soluble
Ali Log S 0.44
Ali Solubility (mg/ml) 242
Ali Solubility (mol/l) 2.75
Ali Class Highly soluble
Silicos-IT LogSw 0.47
Silicos-IT Solubility (mg/ml) 261
Silicos-IT Solubility (mol/l) 2.96
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.41
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