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3-Buten-2-OL

Odors

Receptor Interaction

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

General Information

Common Name: 3-Buten-2-OL
IUPAC Name: but-3-en-2-ol
Molecular Formula: C4H8O
SMILES: CC(C=C)O
Inchi: 1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3
Inchi Key: MKUWVMRNQOOSAT-UHFFFAOYSA-N
Cas No: 598-32-3

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 11716
Zinc: ZINC1758745
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 72.11
Mass (g/mol) 72.058
Molar Refractivity 22.03
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 90
Vapor Pressure (mmHg@25.00 °C) 24.377001
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.553
iLOGP 1.43
XLOGP3 0.59
WLOGP 0.55
MLOGP 0.60
ESOL Log S -0.59
ESOL Solubility (mg/ml) 18.4
ESOL Solubility (mol/l) 0.255
ESOL Class: esol_class Very soluble
Ali Log S -0.59
Ali Solubility (mg/ml) 18.6
Ali Solubility (mol/l) 0.26
Ali Class Very soluble
Silicos-IT LogSw -0.05
Silicos-IT Solubility (mg/ml) 64.7
Silicos-IT Solubility (mol/l) 0.9
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.284
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.826
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