Compound information
- Natural Products
- ZC1112236
- Molecular Formula
- C15H16ClN5O
- Molecular Weight
- 317.104337812 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16ClN5O/c16-12-2-4-13(5-3-12)19-15(22)21-10-8-20(9-11-21)14-17-6-1-7-18-14/h1-7H,8-11H2,(H,19,22)
- InChI Key
- MBTNKZFHRMPONA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
- Source
- ZINC000002208393
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.344 |
| LogS | -3.5 | LogD | 2.73 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.225 | Pgp substrate | 0.591 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.674 |
| MDCK | -5.099 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.04 | PPB | 96.991 |
| VD | 0.613 | Fu | 1.192 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.828 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.465 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.552 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.792 | CYP2C9 inhibitor | 0.601 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.34 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.79 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.651 | CL | 3.448 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.228 | Hepatotoxicity | 0.92 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.443 |
| FDAMDD | 0.362 | Skin Sensitization | 0.939 |
| Carcinogenicity | 0.848 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.905 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.633 | IGC50 | 2.546 |
| LC50FM | -0.824 | LC50DM | -3.13 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.816 | NR-Aromatase | 0.053 |
| NR-ER | 0.548 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.238 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.552 | SR-HSE | 0.119 |
| SR-MMP | 0.043 | SR-p53 | 0.518 |
Similar covalent drugs
No similar covalent drugs found for this compound.