Compound information
- Natural Products
- ZC1729120
- Molecular Formula
- C14H13ClN2OS
- Molecular Weight
- 292.043711716 g/mol
- Structure
-
- IUPAC Name
- N-[2-[2-(2-chlorophenyl)thiazol-4-yl]ethyl]prop-2-enamide
- InChI
- InChI=1S/C14H13ClN2OS/c1-2-13(18)16-8-7-10-9-19-14(17-10)11-5-3-4-6-12(11)15/h2-6,9H,1,7-8H2,(H,16,18)
- InChI Key
- KLPMLBJJHYPVGB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCCc1csc(-c2ccccc2Cl)n1
- Source
- ZINC001875367398
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.357 |
| LogS | -3.653 | LogD | 3.265 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.167 | Pgp substrate | 0.145 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.525 | Caco-2 | -5.09 |
| MDCK | -4.529 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.147 | PPB | 91.88 |
| VD | 0.975 | Fu | 1.669 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.718 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.939 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.618 |
| CYP2C9 substrate | 0.281 | CYP2D6 inhibitor | 0.034 |
| CYP2D6 substrate | 0.881 | CYP2E1 substrate | 0.136 |
| CYP3A4 inhibitor | 0.195 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.374 | CL | 7.084 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.534 | Hepatotoxicity | 0.447 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.396 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.204 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.262 | Respiratory Toxicity | 0.719 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.426 | IGC50 | 3.906 |
| LC50FM | 5.569 | LC50DM | 4.772 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.507 |
| NR-AhR | 0.687 | NR-Aromatase | 0.079 |
| NR-ER | 0.669 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.911 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.85 | SR-HSE | 0.54 |
| SR-MMP | 0.668 | SR-p53 | 0.797 |
Similar covalent drugs
No similar covalent drugs found for this compound.