| Strength: | high |
| Common Name: | 3-Butenyl isothiocyanate |
| IUPAC Name: | 4-isothiocyanatobut-1-ene |
| Molecular Formula: | C5H7NS |
| SMILES: | C=CCCN=C=S |
| Inchi: | 1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 |
| Inchi Key: | SKIHGKNFJKJXPX-UHFFFAOYSA-N |
| Cas No: | 3386-97-8 |
| Isothiocyanates |
| N-Compounds |
| S-compounds |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 3 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 76922 |
| Zinc: | ZINC2556931 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 113.18 |
| Mass (g/mol) | 113.03 |
| Molar Refractivity | 34.84 |
| Net Charge | |
| HBD | |
| HBA | 1 |
| Rt Bonds | 3 |
| Rings | |
| TPSA | 44.45 |
| Hetero Atoms | 2 |
| Heavy Atoms | 7 |
| Aromatic Heavy Atoms | 0 |
| Melting Point (°C) | |
| Boiling Point (°C@760.00mm Hg) | 163.00 to 164.00 |
| Vapor Pressure (mmHg@25.00 °C) | 2.722 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.40 |
| LogP | 1.665 |
| iLOGP | 2.14 |
| XLOGP3 | 2.70 |
| WLOGP | 1.67 |
| MLOGP | 2.39 |
| ESOL Log S | -2.04 |
| ESOL Solubility (mg/ml) | 1.02 |
| ESOL Solubility (mol/l) | 0.009 |
| ESOL Class: esol_class | Soluble |
| Ali Log S | -3.29 |
| Ali Solubility (mg/ml) | 0.06 |
| Ali Solubility (mol/l) | 0 |
| Ali Class | Soluble |
| Silicos-IT LogSw | -1.27 |
| Silicos-IT Solubility (mg/ml) | 6.02 |
| Silicos-IT Solubility (mol/l) | 0.05 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -5.07 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.554 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 2.105 |
| 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 |
