Compound information
- Natural Products
- ZC1135979
- Molecular Formula
- C12H12ClN3OS
- Molecular Weight
- 281.038960684 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N'-[4-(p-tolyl)thiazol-2-yl]acetohydrazide
- InChI
- InChI=1S/C12H12ClN3OS/c1-8-2-4-9(5-3-8)10-7-18-12(14-10)16-15-11(17)6-13/h2-5,7H,6H2,1H3,(H,14,16)(H,15,17)
- InChI Key
- ZYLJNOAQIYEMJV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NNC(=O)CCl)n2)cc1
- Source
- ZINC000001415094
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 2.935 |
| LogS | -3.71 | LogD | 4.102 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.977 | Caco-2 | -4.621 |
| MDCK | -4.87 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.567 | PPB | 98.07 |
| VD | 0.483 | Fu | 1.846 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.565 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.789 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.834 | CYP2C9 inhibitor | 0.334 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.816 | CYP2E1 substrate | 0.202 |
| CYP3A4 inhibitor | 0.149 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.3 | CL | 10.757 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.79 | Rat Oral Acute Toxicity | 0.896 |
| FDAMDD | 0.058 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.476 | Eye Corrosion | 0.023 |
| Eye Irritation | 0.286 | Respiratory Toxicity | 0.995 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.169 | IGC50 | 4.433 |
| LC50FM | 5.592 | LC50DM | 3.618 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.568 | NR-AR-LBD | 0.715 |
| NR-AhR | 0.988 | NR-Aromatase | 0.09 |
| NR-ER | 0.82 | NR-ER-LBD | 0.634 |
| NR-PPAR-gamma | 0.952 | SR-ARE | 0.981 |
| SR-ATAD5 | 0.938 | SR-HSE | 0.878 |
| SR-MMP | 0.97 | SR-p53 | 0.876 |
Similar covalent drugs
No similar covalent drugs found for this compound.