Compound information
- Natural Products
- ZC1708647
- Molecular Formula
- C16H17ClN4O
- Molecular Weight
- 316.109088844 g/mol
- Structure
-
- IUPAC Name
- 4-(6-chloro-2-pyridyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C16H17ClN4O/c17-14-7-4-8-15(19-14)20-9-11-21(12-10-20)16(22)18-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,18,22)
- InChI Key
- PHQQLUVIGFEXPU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2cccc(Cl)n2)CC1
- Source
- ZINC000020388829
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 | 3.441 |
| LogS | -4.474 | LogD | 3.378 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.208 | Pgp substrate | 0.663 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -4.842 |
| MDCK | -4.833 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 95.738 |
| VD | 0.711 | Fu | 1.756 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.962 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.931 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.753 |
| CYP2C9 substrate | 0.852 | CYP2D6 inhibitor | 0.251 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.706 | CL | 3.88 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.699 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.458 |
| FDAMDD | 0.256 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.826 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.037 | Respiratory Toxicity | 0.873 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.042 | IGC50 | 3.617 |
| LC50FM | 1.215 | LC50DM | -3.556 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.383 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.805 | NR-Aromatase | 0.028 |
| NR-ER | 0.591 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.276 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.625 | SR-HSE | 0.114 |
| SR-MMP | 0.134 | SR-p53 | 0.336 |
Similar covalent drugs
No similar covalent drugs found for this compound.