Compound information
- Natural Products
- ZC257049
- Molecular Formula
- C9H8Cl2N2O2
- Molecular Weight
- 245.996282856 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-N'-(2-chloroacetyl)benzohydrazide
- InChI
- InChI=1S/C9H8Cl2N2O2/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
- SNTDMGMZOXNPPJ-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NNC(=O)c1ccc(Cl)cc1
- Source
- ZINC000000153384
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 | 1.301 |
| LogS | -2.547 | LogD | 1.961 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.963 | Caco-2 | -4.994 |
| MDCK | -4.977 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 80.795 |
| VD | 0.707 | Fu | 0.735 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.584 | CYP2B6 substrate | 0.539 |
| CYP2C19 inhibitor | 0.03 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.755 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.855 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.28 | CYP2E1 substrate | 0.303 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.516 | CL | 8.581 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.527 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.173 | Rat Oral Acute Toxicity | 0.687 |
| FDAMDD | 0.167 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.938 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.785 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.204 | IGC50 | 4.109 |
| LC50FM | 4.259 | LC50DM | 3.827 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.576 |
| NR-AhR | 0.926 | NR-Aromatase | 0.052 |
| NR-ER | 0.65 | NR-ER-LBD | 0.553 |
| NR-PPAR-gamma | 0.89 | SR-ARE | 0.971 |
| SR-ATAD5 | 0.87 | SR-HSE | 0.796 |
| SR-MMP | 0.504 | SR-p53 | 0.857 |
Similar covalent drugs
No similar covalent drugs found for this compound.