Compound information
- Natural Products
- ZC265299
- Molecular Formula
- C9H8ClN3O
- Molecular Weight
- 209.035589556 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(1H-indazol-5-yl)acetamide
- InChI
- InChI=1S/C9H8ClN3O/c10-4-9(14)12-7-1-2-8-6(3-7)5-11-13-8/h1-3,5H,4H2,(H,11,13)(H,12,14)
- InChI Key
- ATZNAAJALAPMNB-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc2[nH]ncc2c1
- Source
- ZINC000020495895
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 | 1.415 |
| LogS | -2.787 | LogD | 1.587 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.701 | Pgp substrate | 0.014 |
| HIA | 0.957 | F20 % | 0.982 |
| F30 % | 0.921 | Caco-2 | -4.963 |
| MDCK | -5.583 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 66.883 |
| VD | 1.005 | Fu | 0.066 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.838 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.272 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.175 |
| CYP2C9 substrate | 0.063 | CYP2D6 inhibitor | 0.067 |
| CYP2D6 substrate | 0.445 | CYP2E1 substrate | 0.807 |
| CYP3A4 inhibitor | 0.142 | CYP3A4 substrate | 0.83 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.837 | CL | 11.408 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.929 |
| Mutagenicity | 0.141 | Rat Oral Acute Toxicity | 0.615 |
| FDAMDD | 0.586 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.454 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.59 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.189 | IGC50 | 2.645 |
| LC50FM | 2.99 | LC50DM | 4.997 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.226 | NR-AR-LBD | 0.68 |
| NR-AhR | 0.949 | NR-Aromatase | 0.374 |
| NR-ER | 0.665 | NR-ER-LBD | 0.528 |
| NR-PPAR-gamma | 0.934 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.902 | SR-HSE | 0.917 |
| SR-MMP | 0.427 | SR-p53 | 0.877 |
Similar covalent drugs
No similar covalent drugs found for this compound.