Compound information
- Natural Products
- ZC1109357
- Molecular Formula
- C15H16ClN5O
- Molecular Weight
- 317.104337812 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H16ClN5O/c16-12-4-1-2-5-13(12)19-15(22)21-10-8-20(9-11-21)14-17-6-3-7-18-14/h1-7H,8-11H2,(H,19,22)
- InChI Key
- WLPARELNAJKBCM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2ncccn2)CC1
- Source
- ZINC000000615306
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 | 2.239 |
| LogS | -3.295 | LogD | 2.527 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.218 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.979 | Caco-2 | -4.531 |
| MDCK | -4.824 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.059 | PPB | 94.9 |
| VD | 0.759 | Fu | 1.149 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.442 | CYP1A2 substrate | 0.626 |
| CYP2A6 substrate | 0.46 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.34 | CYP2C19 substrate | 0.669 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.247 |
| CYP2C9 substrate | 0.925 | CYP2D6 inhibitor | 0.098 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.729 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.715 | CL | 3.033 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.165 | Hepatotoxicity | 0.841 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.608 |
| FDAMDD | 0.334 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.632 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.883 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.493 | IGC50 | 2.137 |
| LC50FM | 1.297 | LC50DM | -2.616 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.338 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.757 | NR-Aromatase | 0.037 |
| NR-ER | 0.476 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.24 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.541 | SR-HSE | 0.133 |
| SR-MMP | 0.019 | SR-p53 | 0.281 |
Similar covalent drugs
No similar covalent drugs found for this compound.