Compound information
- Natural Products
- ZC1452230
- Molecular Formula
- C19H26N6O
- Molecular Weight
- 354.216809452 g/mol
- Structure
-
- IUPAC Name
- 4-[6-(dimethylamino)-2-methyl-pyrimidin-4-yl]-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H26N6O/c1-14-7-5-6-8-16(14)22-19(26)25-11-9-24(10-12-25)18-13-17(23(3)4)20-15(2)21-18/h5-8,13H,9-12H2,1-4H3,(H,22,26)
- InChI Key
- RAWRBLYWOJICPS-UHFFFAOYSA-N
- SMILES
- Cc1nc(N(C)C)cc(N2CCN(C(=O)Nc3ccccc3C)CC2)n1
- Source
- ZINC000067613836
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.6 Å2 | LogP | 3.012 |
| LogS | -3.631 | LogD | 2.918 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.359 | Pgp substrate | 0.994 |
| HIA | 0.967 | F20 % | 0.668 |
| F30 % | 0.971 | Caco-2 | -4.701 |
| MDCK | -5.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.342 | PPB | 93.936 |
| VD | 0.889 | Fu | 1.357 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.476 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.775 |
| CYP2C19 inhibitor | 0.422 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.883 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.405 | CL | 4.91 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.116 | Hepatotoxicity | 0.908 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.634 |
| FDAMDD | 0.68 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.981 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.477 | IGC50 | 2.171 |
| LC50FM | 1.702 | LC50DM | -5.678 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.474 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.78 | NR-Aromatase | 0.026 |
| NR-ER | 0.546 | NR-ER-LBD | 0.255 |
| NR-PPAR-gamma | 0.271 | SR-ARE | 0.863 |
| SR-ATAD5 | 0.773 | SR-HSE | 0.07 |
| SR-MMP | 0.014 | SR-p53 | 0.453 |
Similar covalent drugs
No similar covalent drugs found for this compound.