Compound information
- Natural Products
- ZC75062
- Molecular Formula
- C9H9ClN2O2
- Molecular Weight
- 212.035255208 g/mol
- Structure
-
- IUPAC Name
- N'-(2-chloroacetyl)benzohydrazide
- InChI
- InChI=1S/C9H9ClN2O2/c10-6-8(13)11-12-9(14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)(H,12,14)
- InChI Key
- WGMBYJNNXDASJS-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NNC(=O)c1ccccc1
- Source
- ZINC000000163115
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 0.617 |
| LogS | -1.754 | LogD | 1.121 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.892 | Caco-2 | -4.971 |
| MDCK | -4.924 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 71.572 |
| VD | 0.774 | Fu | 0.466 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.527 |
| CYP2A6 substrate | 0.763 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.015 | CYP2C19 substrate | 0.65 |
| CYP2C8 substrate | 0.54 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.123 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.111 | CYP2E1 substrate | 0.416 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.935 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.732 | CL | 8.665 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.092 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.071 | Rat Oral Acute Toxicity | 0.806 |
| FDAMDD | 0.04 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.941 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.213 | IGC50 | 3.75 |
| LC50FM | 3.836 | LC50DM | 3.881 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.132 | NR-AR-LBD | 0.507 |
| NR-AhR | 0.898 | NR-Aromatase | 0.05 |
| NR-ER | 0.603 | NR-ER-LBD | 0.45 |
| NR-PPAR-gamma | 0.852 | SR-ARE | 0.967 |
| SR-ATAD5 | 0.868 | SR-HSE | 0.722 |
| SR-MMP | 0.327 | SR-p53 | 0.81 |
Similar covalent drugs
No similar covalent drugs found for this compound.