Compound information
- Natural Products
- ZC2148155
- Molecular Formula
- C18H20ClN3O
- Molecular Weight
- 329.12948994 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-chlorophenyl)methyl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20ClN3O/c19-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)18(23)20-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,20,23)
- InChI Key
- MAFJHZOPBVAUEU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1
- Source
- ZINC000020523296
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.521 |
| LogS | -3.843 | LogD | 3.834 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.964 | Pgp substrate | 0.839 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.912 | Caco-2 | -4.759 |
| MDCK | -4.935 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.47 | PPB | 94.429 |
| VD | 1.179 | Fu | 1.133 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.182 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.823 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.957 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.877 | CYP2C9 inhibitor | 0.705 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.985 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.893 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.291 | CL | 10.219 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.992 | Hepatotoxicity | 0.729 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.786 |
| FDAMDD | 0.434 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.858 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.477 | IGC50 | 3.835 |
| LC50FM | 3.292 | LC50DM | -1.413 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.381 | NR-AR-LBD | 0.179 |
| NR-AhR | 0.597 | NR-Aromatase | 0.022 |
| NR-ER | 0.35 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.171 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.15 |
| SR-MMP | 0.044 | SR-p53 | 0.066 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.