Compound information
- Natural Products
- ZC2159698
- Molecular Formula
- C13H11ClN2OS
- Molecular Weight
- 278.028061652 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-chlorophenyl)-5-methyl-thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C13H11ClN2OS/c1-3-11(17)15-13-16-12(8(2)18-13)9-5-4-6-10(14)7-9/h3-7H,1H2,2H3,(H,15,16,17)
- InChI Key
- FBXKZWXWTUHUTM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1
- Source
- ZINC001775997290
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.962 |
| LogS | -4.845 | LogD | 4.586 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.25 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.926 | Caco-2 | -4.668 |
| MDCK | -4.759 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.078 | PPB | 98.683 |
| VD | 0.573 | Fu | 2.121 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.848 |
| CYP2A6 substrate | 0.819 | CYP2B6 substrate | 0.837 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.81 |
| CYP2C9 substrate | 0.649 | CYP2D6 inhibitor | 0.052 |
| CYP2D6 substrate | 0.81 | CYP2E1 substrate | 0.848 |
| CYP3A4 inhibitor | 0.24 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.295 | CL | 8.23 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.1 | Skin Sensitization | 0.798 |
| Carcinogenicity | 0.05 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.134 | Respiratory Toxicity | 0.246 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.31 | IGC50 | 3.743 |
| LC50FM | 6.024 | LC50DM | 5.971 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.527 | NR-AR-LBD | 0.428 |
| NR-AhR | 0.965 | NR-Aromatase | 0.1 |
| NR-ER | 0.637 | NR-ER-LBD | 0.465 |
| NR-PPAR-gamma | 0.912 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.82 | SR-HSE | 0.49 |
| SR-MMP | 0.958 | SR-p53 | 0.85 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.