Compound information
- Natural Products
- ZC1746383
- Molecular Formula
- C16H16N2O3S
- Molecular Weight
- 316.088163372 g/mol
- Structure
-
- IUPAC Name
- (Z)-3-methyl-4-[[5-methyl-4-(p-tolyl)thiazol-2-yl]amino]-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C16H16N2O3S/c1-9-4-6-12(7-5-9)14-11(3)22-16(17-14)18-15(21)10(2)8-13(19)20/h4-8H,1-3H3,(H,19,20)(H,17,18,21)/b10-8-
- InChI Key
- WBHOOXGFEUZCOH-NTMALXAHSA-N
- SMILES
- C/C(=C/C(=O)O)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1
- Source
- ZINC000010272009
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 3.799 |
| LogS | -3.971 | LogD | 3.799 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.059 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.941 | Caco-2 | -4.661 |
| MDCK | -4.797 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.084 | PPB | 99.708 |
| VD | 0.206 | Fu | 1.898 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.068 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.573 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.071 | CYP2C19 substrate | 0.739 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.536 |
| CYP2C9 substrate | 0.645 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.231 | CYP2E1 substrate | 0.37 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.533 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.481 | CL | 1.56 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.753 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.039 | Skin Sensitization | 0.82 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.245 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.338 | IGC50 | 2.121 |
| LC50FM | 5.112 | LC50DM | 4.771 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.477 | NR-AR-LBD | 0.364 |
| NR-AhR | 0.891 | NR-Aromatase | 0.077 |
| NR-ER | 0.553 | NR-ER-LBD | 0.43 |
| NR-PPAR-gamma | 0.884 | SR-ARE | 0.813 |
| SR-ATAD5 | 0.766 | SR-HSE | 0.354 |
| SR-MMP | 0.956 | SR-p53 | 0.671 |
Similar covalent drugs
No similar covalent drugs found for this compound.