| Strength: | high |
| Common Name: | Propylamine |
| IUPAC Name: | propan-1-amine |
| Molecular Formula: | C3H9N |
| SMILES: | CCCN |
| Inchi: | 1S/C3H9N/c1-2-3-4/h2-4H2,1H3 |
| Inchi Key: | WGYKZJWCGVVSQN-UHFFFAOYSA-N |
| Cas No: | 107-10-8 |
| Amines |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 3 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 3 |
| PubChem: | 7852 |
| Zinc: | ZINC897490 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 59.11 |
| Mass (g/mol) | 59.073 |
| Molar Refractivity | 19.24 |
| Net Charge | |
| HBD | 1 |
| HBA | 1 |
| Rt Bonds | 1 |
| Rings | |
| TPSA | 26.02 |
| Hetero Atoms | 1 |
| Heavy Atoms | 4 |
| Aromatic Heavy Atoms | 0 |
| Melting Point (°C) | -83 |
| Boiling Point (°C@760.00mm Hg) | 47.00 to 48.00 |
| Vapor Pressure (mmHg@25.00 °C) | 328.757996 |
| Vapor Density (Air =1) | 2 |
| Fraction Csp3 | 1.00 |
| LogP | 1.326 |
| iLOGP | 1.33 |
| XLOGP3 | 0.48 |
| WLOGP | 0.36 |
| MLOGP | 0.29 |
| ESOL Log S | -0.44 |
| ESOL Solubility (mg/ml) | 21.3 |
| ESOL Solubility (mol/l) | 0.361 |
| ESOL Class: esol_class | Very soluble |
| Ali Log S | -0.60 |
| Ali Solubility (mg/ml) | 15 |
| Ali Solubility (mol/l) | 0.25 |
| Ali Class | Very soluble |
| Silicos-IT LogSw | -0.54 |
| Silicos-IT Solubility (mg/ml) | 17 |
| Silicos-IT Solubility (mol/l) | 0.29 |
| Silicos-IT Class | Soluble |
| 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 | 0.667 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 1.89 |
| 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 |
