Compound information
- Natural Products
- ZC805532
- Molecular Formula
- C16H19N5O
- Molecular Weight
- 297.158960228 g/mol
- Structure
-
- IUPAC Name
- N-(p-tolyl)-4-pyrimidin-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C16H19N5O/c1-13-3-5-14(6-4-13)19-16(22)21-11-9-20(10-12-21)15-17-7-2-8-18-15/h2-8H,9-12H2,1H3,(H,19,22)
- InChI Key
- GGOYWVHUXWDSHO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1
- Source
- ZINC000016293073
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 | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.047 |
| LogS | -3.114 | LogD | 2.548 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.463 | Pgp substrate | 0.909 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.977 | Caco-2 | -4.633 |
| MDCK | -4.965 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 94.071 |
| VD | 0.612 | Fu | 0.932 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.572 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.466 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.438 | CYP2C19 substrate | 0.705 |
| CYP2C8 substrate | 0.779 | CYP2C9 inhibitor | 0.631 |
| CYP2C9 substrate | 0.973 | CYP2D6 inhibitor | 0.121 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.77 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.688 | CL | 3.851 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.11 | Hepatotoxicity | 0.677 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.467 |
| FDAMDD | 0.403 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.915 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.042 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.582 | IGC50 | 2.224 |
| LC50FM | 0.546 | LC50DM | -3.752 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.256 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.817 | NR-Aromatase | 0.041 |
| NR-ER | 0.522 | NR-ER-LBD | 0.263 |
| NR-PPAR-gamma | 0.238 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.542 | SR-HSE | 0.097 |
| SR-MMP | 0.03 | SR-p53 | 0.205 |
Similar covalent drugs
No similar covalent drugs found for this compound.