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Propylene

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Propylene
IUPAC Name: prop-1-ene
Molecular Formula: C3H6
SMILES: CC=C
Inchi: 1S/C3H6/c1-3-2/h3H,1H2,2H3
Inchi Key: QQONPFPTGQHPMA-UHFFFAOYSA-N
Cas No: 115-07-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 8252
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 42.08
Mass (g/mol) 42.047
Molar Refractivity 16.06
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) -185.3
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 1.77
iLOGP 1.57
XLOGP3 1.44
WLOGP 1.19
MLOGP 2.13
ESOL Log S -1.01
ESOL Solubility (mg/ml) 4.13
ESOL Solubility (mol/l) 0.098
ESOL Class: esol_class Very soluble
Ali Log S -1.05
Ali Solubility (mg/ml) 3.79
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -0.47
Silicos-IT Solubility (mg/ml) 14.3
Silicos-IT Solubility (mol/l) 0.34
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.413
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.124
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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