Compound information
- Natural Products
- ZC1195054
- Molecular Formula
- C14H12N2O3S
- Molecular Weight
- 288.056863244 g/mol
- Structure
-
- IUPAC Name
- (Z)-4-oxo-4-[[4-(p-tolyl)thiazol-2-yl]amino]but-2-enoic acid
- InChI
- InChI=1S/C14H12N2O3S/c1-9-2-4-10(5-3-9)11-8-20-14(15-11)16-12(17)6-7-13(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)/b7-6-
- InChI Key
- PTMRHXCTJBHFDV-SREVYHEPSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)/C=C\C(=O)O)n2)cc1
- Source
- ZINC000100135720
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.29 Å2 | LogP | 3.267 |
| LogS | -3.458 | LogD | 2.504 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.203 | Pgp substrate | 0.002 |
| HIA | 0.956 | F20 % | 0.994 |
| F30 % | 0.613 | Caco-2 | -4.825 |
| MDCK | -4.932 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.177 | PPB | 99.94 |
| VD | 0.412 | Fu | 1.516 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.22 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.554 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.07 | CYP2C19 substrate | 0.626 |
| CYP2C8 substrate | 0.733 | CYP2C9 inhibitor | 0.292 |
| CYP2C9 substrate | 0.333 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.195 | CYP2E1 substrate | 0.453 |
| CYP3A4 inhibitor | 0.048 | CYP3A4 substrate | 0.294 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.487 | CL | 0.66 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.873 |
| Mutagenicity | 0.174 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.055 | Skin Sensitization | 0.176 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.527 | Respiratory Toxicity | 0.174 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.247 | IGC50 | 2.094 |
| LC50FM | 4.55 | LC50DM | 4.244 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.262 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.167 | NR-Aromatase | 0.032 |
| NR-ER | 0.193 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.44 | SR-ARE | 0.921 |
| SR-ATAD5 | 0.53 | SR-HSE | 0.007 |
| SR-MMP | 0.099 | SR-p53 | 0.306 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.