Compound information
- Natural Products
- ZC74591
- Molecular Formula
- C10H8ClN3O2
- Molecular Weight
- 237.030504176 g/mol
- Structure
-
- IUPAC Name
- N'-(2-chloroacetyl)-3-cyano-benzohydrazide
- InChI
- InChI=1S/C10H8ClN3O2/c11-5-9(15)13-14-10(16)8-3-1-2-7(4-8)6-12/h1-4H,5H2,(H,13,15)(H,14,16)
- InChI Key
- IVENXUGGVBNFFY-UHFFFAOYSA-N
- SMILES
- N#Cc1cccc(C(=O)NNC(=O)CCl)c1
- Source
- ZINC000071373492
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.99 Å2 | LogP | 0.544 |
| LogS | -2.06 | LogD | 0.943 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.001 |
| HIA | 0.958 | F20 % | 0.986 |
| F30 % | 0.907 | Caco-2 | -4.974 |
| MDCK | -5.113 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 77.26 |
| VD | 0.304 | Fu | 0.654 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.037 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.137 | CYP2E1 substrate | 0.534 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.956 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.774 | CL | 7.334 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.15 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.115 | Rat Oral Acute Toxicity | 0.551 |
| FDAMDD | 0.402 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.431 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.893 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.123 | IGC50 | 3.94 |
| LC50FM | 4.024 | LC50DM | 5.033 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.28 | NR-AR-LBD | 0.583 |
| NR-AhR | 0.567 | NR-Aromatase | 0.048 |
| NR-ER | 0.465 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.897 | SR-ARE | 0.965 |
| SR-ATAD5 | 0.883 | SR-HSE | 0.679 |
| SR-MMP | 0.387 | SR-p53 | 0.866 |
Similar covalent drugs
No similar covalent drugs found for this compound.