Compound information
- Natural Products
- ZC1716005
- Molecular Formula
- C16H17ClN4O
- Molecular Weight
- 316.109088844 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(2-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H17ClN4O/c17-13-5-1-2-6-14(13)19-16(22)21-11-9-20(10-12-21)15-7-3-4-8-18-15/h1-8H,9-12H2,(H,19,22)
- InChI Key
- QMRKKVWYXAWCLT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2ccccn2)CC1
- Source
- ZINC000000203320
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 | 3.344 |
| LogS | -4.193 | LogD | 3.101 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.27 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.949 | Caco-2 | -4.602 |
| MDCK | -4.636 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 93.68 |
| VD | 1.033 | Fu | 1.688 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.854 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.556 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.683 | CYP2C19 substrate | 0.691 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.51 |
| CYP2C9 substrate | 0.885 | CYP2D6 inhibitor | 0.076 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.707 | CL | 3.078 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.601 | Hepatotoxicity | 0.835 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.784 |
| FDAMDD | 0.223 | Skin Sensitization | 0.9 |
| Carcinogenicity | 0.637 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.822 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.029 | IGC50 | 3.143 |
| LC50FM | 0.944 | LC50DM | -4.304 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.434 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.737 | NR-Aromatase | 0.028 |
| NR-ER | 0.577 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.286 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.618 | SR-HSE | 0.161 |
| SR-MMP | 0.102 | SR-p53 | 0.435 |
Similar covalent drugs
No similar covalent drugs found for this compound.