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1,4-Butanediol

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-Butanediol
IUPAC Name: butane-1,4-diol
Molecular Formula: C4H10O2
SMILES: C(CCO)CO
Inchi: 1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
Inchi Key: WERYXYBDKMZEQL-UHFFFAOYSA-N
Cas No: 110-63-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8064
Zinc: ZINC1599375
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 90.12
Mass (g/mol) 90.068
Molar Refractivity 23.67
Net Charge
HBD 2
HBA 2
Rt Bonds 3
Rings
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 20.4
Boiling Point (°C@760.00mm Hg) 235
Vapor Pressure (mmHg@25.00 °C) 0.0105
Vapor Density (Air =1) 3.1
Fraction Csp3 1.00
LogP -0.249
iLOGP 1.23
XLOGP3 -0.83
WLOGP -0.25
MLOGP -0.18
ESOL Log S 0.32
ESOL Solubility (mg/ml) 189
ESOL Solubility (mol/l) 2.1
ESOL Class: esol_class Highly soluble
Ali Log S 0.46
Ali Solubility (mg/ml) 260
Ali Solubility (mol/l) 2.89
Ali Class Highly soluble
Silicos-IT LogSw -0.25
Silicos-IT Solubility (mg/ml) 50.4
Silicos-IT Solubility (mol/l) 0.56
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.819
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.649
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