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Butane

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Butane
IUPAC Name: butane
Molecular Formula: C4H10
SMILES: CCCC
Inchi: 1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
Inchi Key: IJDNQMDRQITEOD-UHFFFAOYSA-N
Cas No: 106-97-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 7843
Zinc: ZINC8214510
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 58.12
Mass (g/mol) 58.078
Molar Refractivity 21.34
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -138
Boiling Point (°C@760.00mm Hg) -0.5
Vapor Pressure (mmHg@25.00 °C) 1820
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.806
iLOGP 1.94
XLOGP3 2.89
WLOGP 1.81
MLOGP 2.73
ESOL Log S -1.96
ESOL Solubility (mg/ml) 0.645
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -2.55
Ali Solubility (mg/ml) 0.16
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.28
Silicos-IT Solubility (mg/ml) 3.03
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.701
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.294
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