Compound information
- Natural Products
- ZC1059292
- Molecular Formula
- C21H28N6O2
- Molecular Weight
- 396.227374136 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methyl-6-morpholino-pyrimidin-4-yl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H28N6O2/c1-16-5-3-4-6-18(16)24-21(28)27-9-7-25(8-10-27)19-15-20(23-17(2)22-19)26-11-13-29-14-12-26/h3-6,15H,7-14H2,1-2H3,(H,24,28)
- InChI Key
- BZGMZZCZSGLPDI-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)Nc3ccccc3C)CC2)n1
- Source
- ZINC000065363647
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 73.83 Å2 | LogP | 2.931 |
| LogS | -4.466 | LogD | 2.763 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.207 | Pgp substrate | 0.983 |
| HIA | 0.966 | F20 % | 0.789 |
| F30 % | 0.962 | Caco-2 | -4.689 |
| MDCK | -5.595 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.037 | PPB | 96.04 |
| VD | 0.84 | Fu | 1.608 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.059 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.369 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.327 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.756 | CYP2C9 inhibitor | 0.119 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.483 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.371 | CL | 4.908 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.275 | Hepatotoxicity | 0.736 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.79 |
| FDAMDD | 0.689 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.964 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.924 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.166 | IGC50 | 2.291 |
| LC50FM | -5.458 | LC50DM | -9.508 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.572 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.713 | NR-Aromatase | 0.021 |
| NR-ER | 0.56 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.228 | SR-ARE | 0.885 |
| SR-ATAD5 | 0.762 | SR-HSE | 0.075 |
| SR-MMP | 0.014 | SR-p53 | 0.492 |
Similar covalent drugs
No similar covalent drugs found for this compound.