Compound information
- Natural Products
- ZC2149056
- Molecular Formula
- C19H22ClN3O
- Molecular Weight
- 343.145140004 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-chlorophenyl)methyl]-N-(m-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22ClN3O/c1-15-3-2-4-18(13-15)21-19(24)23-11-9-22(10-12-23)14-16-5-7-17(20)8-6-16/h2-8,13H,9-12,14H2,1H3,(H,21,24)
- InChI Key
- MMPRERRXDROFNS-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
- Source
- ZINC000020408273
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | 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 | 3.969 |
| LogS | -4.091 | LogD | 4.267 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.846 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.964 | Caco-2 | -4.769 |
| MDCK | -4.922 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.513 | PPB | 97.692 |
| VD | 1.241 | Fu | 1.209 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.056 | CYP1A2 substrate | 0.81 |
| CYP2A6 substrate | 0.854 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.969 | CYP2C19 substrate | 0.958 |
| CYP2C8 substrate | 0.933 | CYP2C9 inhibitor | 0.536 |
| CYP2C9 substrate | 0.959 | CYP2D6 inhibitor | 0.987 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.891 |
| CYP3A4 inhibitor | 0.396 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.258 | CL | 9.616 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.998 | Hepatotoxicity | 0.817 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.794 |
| FDAMDD | 0.444 | Skin Sensitization | 0.932 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.869 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.63 | IGC50 | 3.804 |
| LC50FM | 3.71 | LC50DM | -0.795 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.384 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.596 | NR-Aromatase | 0.025 |
| NR-ER | 0.342 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.172 | SR-ARE | 0.877 |
| SR-ATAD5 | 0.341 | SR-HSE | 0.124 |
| SR-MMP | 0.059 | SR-p53 | 0.061 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.