Compound information
- Natural Products
- ZC1710001
- Molecular Formula
- C16H17ClN4O
- Molecular Weight
- 316.109088844 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H17ClN4O/c17-13-4-6-14(7-5-13)19-16(22)21-11-9-20(10-12-21)15-3-1-2-8-18-15/h1-8H,9-12H2,(H,19,22)
- InChI Key
- MDBUNPBLRPYGFT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
- Source
- ZINC000000203323
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 | 3.449 |
| LogS | -4.398 | LogD | 3.219 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.524 | Pgp substrate | 0.753 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.96 | Caco-2 | -4.757 |
| MDCK | -4.898 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.008 | PPB | 95.328 |
| VD | 0.67 | Fu | 1.706 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.965 | CYP1A2 substrate | 0.732 |
| CYP2A6 substrate | 0.552 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.794 | CYP2C19 substrate | 0.783 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.731 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.221 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.95 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.637 | CL | 3.711 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.741 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.67 |
| FDAMDD | 0.366 | Skin Sensitization | 0.872 |
| Carcinogenicity | 0.812 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.832 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.282 | IGC50 | 3.52 |
| LC50FM | -0.565 | LC50DM | -4.671 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.357 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.842 | NR-Aromatase | 0.038 |
| NR-ER | 0.639 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.278 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.65 | SR-HSE | 0.156 |
| SR-MMP | 0.329 | SR-p53 | 0.617 |
Similar covalent drugs
No similar covalent drugs found for this compound.