Compound information
- Natural Products
- ZC60627
- Molecular Formula
- C7H6N2O3S
- Molecular Weight
- 198.009913052 g/mol
- Structure
-
- IUPAC Name
- 2-(prop-2-enoylamino)thiazole-5-carboxylic acid
- InChI
- InChI=1S/C7H6N2O3S/c1-2-5(10)9-7-8-3-4(13-7)6(11)12/h2-3H,1H2,(H,11,12)(H,8,9,10)
- InChI Key
- SOVPJFPHDHIEEB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ncc(C(=O)O)s1
- Source
- ZINC000719939245
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.29 Å2 | LogP | 1.279 |
| LogS | -2.28 | LogD | 0.022 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.0 | Pgp substrate | 0.004 |
| HIA | 0.165 | F20 % | 0.893 |
| F30 % | 0.124 | Caco-2 | -5.693 |
| MDCK | -4.941 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.148 | PPB | 72.422 |
| VD | 0.309 | Fu | 1.063 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.462 |
| CYP2A6 substrate | 0.557 | CYP2B6 substrate | 0.473 |
| CYP2C19 inhibitor | 0.017 | CYP2C19 substrate | 0.388 |
| CYP2C8 substrate | 0.373 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.069 | CYP2E1 substrate | 0.623 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.306 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.516 | CL | 1.761 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.476 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.051 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.909 | Respiratory Toxicity | 0.081 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.266 | IGC50 | 2.099 |
| LC50FM | 3.096 | LC50DM | 3.32 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.155 | NR-Aromatase | 0.035 |
| NR-ER | 0.397 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.652 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.764 | SR-HSE | 0.171 |
| SR-MMP | 0.067 | SR-p53 | 0.17 |
Similar covalent drugs
No similar covalent drugs found for this compound.