Compound information
- Natural Products
- ZC1766571
- Molecular Formula
- C16H17ClN4O
- Molecular Weight
- 316.109088844 g/mol
- Structure
-
- IUPAC Name
- 4-(3-chlorophenyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H17ClN4O/c17-13-3-1-5-15(11-13)20-7-9-21(10-8-20)16(22)19-14-4-2-6-18-12-14/h1-6,11-12H,7-10H2,(H,19,22)
- InChI Key
- CPVMNFAYAMBMCP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(c2cccc(Cl)c2)CC1
- Source
- ZINC000024535534
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.895 |
| LogS | -3.631 | LogD | 3.065 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.88 | Pgp substrate | 0.101 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.975 | Caco-2 | -4.817 |
| MDCK | -5.071 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.054 | PPB | 95.847 |
| VD | 0.705 | Fu | 1.287 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.802 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.844 | CYP2C19 substrate | 0.895 |
| CYP2C8 substrate | 0.792 | CYP2C9 inhibitor | 0.49 |
| CYP2C9 substrate | 0.248 | CYP2D6 inhibitor | 0.756 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.975 |
| CYP3A4 inhibitor | 0.836 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.881 | CL | 5.498 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.801 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.619 |
| FDAMDD | 0.393 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.718 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.86 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.294 | IGC50 | 3.084 |
| LC50FM | -0.288 | LC50DM | -4.759 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.305 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.881 | NR-Aromatase | 0.039 |
| NR-ER | 0.607 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.269 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.651 | SR-HSE | 0.156 |
| SR-MMP | 0.164 | SR-p53 | 0.232 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.