Compound information
- Natural Products
- ZC1434016
- Molecular Formula
- C18H18ClFN4O2
- Molecular Weight
- 376.110231716 g/mol
- Structure
-
- IUPAC Name
- N'-(4-chlorobenzoyl)-4-(2-fluorophenyl)piperazine-1-carbohydrazide
- InChI
- InChI=1S/C18H18ClFN4O2/c19-14-7-5-13(6-8-14)17(25)21-22-18(26)24-11-9-23(10-12-24)16-4-2-1-3-15(16)20/h1-8H,9-12H2,(H,21,25)(H,22,26)
- InChI Key
- YYDYFIQRTUCBJZ-UHFFFAOYSA-N
- SMILES
- O=C(NNC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1
- Source
- ZINC000008164516
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.68 Å2 | LogP | 2.66 |
| LogS | -4.228 | LogD | 3.524 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.464 | Pgp substrate | 0.031 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.629 | Caco-2 | -4.935 |
| MDCK | -5.127 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 93.575 |
| VD | 0.813 | Fu | 1.397 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.669 |
| CYP2A6 substrate | 0.355 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.266 | CYP2C19 substrate | 0.71 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.546 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.468 |
| CYP3A4 inhibitor | 0.095 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.536 | CL | 4.168 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.944 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.481 |
| FDAMDD | 0.417 | Skin Sensitization | 0.075 |
| Carcinogenicity | 0.984 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.228 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.055 | IGC50 | 3.69 |
| LC50FM | -0.41 | LC50DM | -3.019 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.865 | NR-Aromatase | 0.025 |
| NR-ER | 0.645 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.28 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.6 | SR-HSE | 0.118 |
| SR-MMP | 0.403 | SR-p53 | 0.107 |
Similar covalent drugs
No similar covalent drugs found for this compound.