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Propane

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Propane
IUPAC Name: propane
Molecular Formula: C3H8
SMILES: CCC
Inchi: 1S/C3H8/c1-3-2/h3H2,1-2H3
Inchi Key: ATUOYWHBWRKTHZ-UHFFFAOYSA-N
Cas No: 74-98-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 6334
Zinc: ZINC71769112
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 44.10
Mass (g/mol) 44.063
Molar Refractivity 16.54
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) -187.6
Boiling Point (°C@760.00mm Hg) -42.77
Vapor Pressure (mmHg@25.00 °C) 7150
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.416
iLOGP 1.71
XLOGP3 1.84
WLOGP 1.42
MLOGP 2.28
ESOL Log S -1.27
ESOL Solubility (mg/ml) 2.35
ESOL Solubility (mol/l) 0.053
ESOL Class: esol_class Very soluble
Ali Log S -1.46
Ali Solubility (mg/ml) 1.53
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.82
Silicos-IT Solubility (mg/ml) 6.61
Silicos-IT Solubility (mol/l) 0.15
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.296
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.577
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