Compound information
- Natural Products
- ZC264199
- Molecular Formula
- C9H8ClN3O
- Molecular Weight
- 209.035589556 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(1H-indazol-6-yl)acetamide
- InChI
- InChI=1S/C9H8ClN3O/c10-4-9(14)12-7-2-1-6-5-11-13-8(6)3-7/h1-3,5H,4H2,(H,11,13)(H,12,14)
- InChI Key
- JYGCDFOQJCYRRM-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc2cn[nH]c2c1
- Source
- ZINC000005323376
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.78 Å2 | LogP | 1.411 |
| LogS | -2.81 | LogD | 1.651 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.44 | Pgp substrate | 0.009 |
| HIA | 0.953 | F20 % | 0.985 |
| F30 % | 0.943 | Caco-2 | -4.927 |
| MDCK | -5.501 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 67.147 |
| VD | 1.016 | Fu | 0.078 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.831 | CYP2B6 substrate | 0.753 |
| CYP2C19 inhibitor | 0.343 | CYP2C19 substrate | 0.788 |
| CYP2C8 substrate | 0.733 | CYP2C9 inhibitor | 0.225 |
| CYP2C9 substrate | 0.054 | CYP2D6 inhibitor | 0.169 |
| CYP2D6 substrate | 0.515 | CYP2E1 substrate | 0.852 |
| CYP3A4 inhibitor | 0.194 | CYP3A4 substrate | 0.837 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.84 | CL | 11.087 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.198 | Rat Oral Acute Toxicity | 0.629 |
| FDAMDD | 0.558 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.479 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.711 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.186 | IGC50 | 2.663 |
| LC50FM | 3.003 | LC50DM | 4.996 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.221 | NR-AR-LBD | 0.684 |
| NR-AhR | 0.954 | NR-Aromatase | 0.365 |
| NR-ER | 0.661 | NR-ER-LBD | 0.53 |
| NR-PPAR-gamma | 0.932 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.901 | SR-HSE | 0.917 |
| SR-MMP | 0.403 | SR-p53 | 0.878 |
Similar covalent drugs
No similar covalent drugs found for this compound.