Compound information
- Natural Products
- ZC74303
- Molecular Formula
- C9H8ClFN2O2
- Molecular Weight
- 230.025833396 g/mol
- Structure
-
- IUPAC Name
- N'-(2-chloroacetyl)-4-fluoro-benzohydrazide
- InChI
- InChI=1S/C9H8ClFN2O2/c10-5-8(14)12-13-9(15)6-1-3-7(11)4-2-6/h1-4H,5H2,(H,12,14)(H,13,15)
- InChI Key
- DFWYATDNOKDVCU-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NNC(=O)c1ccc(F)cc1
- Source
- ZINC000002649929
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 0.859 |
| LogS | -2.154 | LogD | 1.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.975 | Caco-2 | -4.897 |
| MDCK | -4.939 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 68.318 |
| VD | 0.811 | Fu | 0.518 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.618 |
| CYP2A6 substrate | 0.58 | CYP2B6 substrate | 0.517 |
| CYP2C19 inhibitor | 0.019 | CYP2C19 substrate | 0.775 |
| CYP2C8 substrate | 0.743 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.817 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.274 | CYP2E1 substrate | 0.282 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.47 | CL | 8.906 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.146 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.224 | Rat Oral Acute Toxicity | 0.66 |
| FDAMDD | 0.094 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.982 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.858 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.095 | IGC50 | 3.991 |
| LC50FM | 4.119 | LC50DM | 3.979 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.513 |
| NR-AhR | 0.911 | NR-Aromatase | 0.05 |
| NR-ER | 0.616 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.882 | SR-ARE | 0.968 |
| SR-ATAD5 | 0.865 | SR-HSE | 0.723 |
| SR-MMP | 0.378 | SR-p53 | 0.821 |
Similar covalent drugs
No similar covalent drugs found for this compound.