Compound information
- Natural Products
- ZC1854546
- Molecular Formula
- C22H30N6O
- Molecular Weight
- 394.24810958 g/mol
- Structure
-
- IUPAC Name
- 4-[2-methyl-6-(1-piperidyl)pyrimidin-4-yl]-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C22H30N6O/c1-17-8-4-5-9-19(17)25-22(29)28-14-12-27(13-15-28)21-16-20(23-18(2)24-21)26-10-6-3-7-11-26/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H,25,29)
- InChI Key
- UCACNQQIUOLENU-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3ccccc3C)CC2)n1
- Source
- ZINC000065362871
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| 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 | 4.361 |
| LogS | -5.433 | LogD | 3.292 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.213 | Pgp substrate | 0.987 |
| HIA | 0.966 | F20 % | 0.59 |
| F30 % | 0.947 | Caco-2 | -4.707 |
| MDCK | -5.466 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.11 | PPB | 94.904 |
| VD | 0.69 | Fu | 1.667 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.175 | CYP1A2 substrate | 0.662 |
| CYP2A6 substrate | 0.327 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.814 | CYP2C19 substrate | 0.887 |
| CYP2C8 substrate | 0.777 | CYP2C9 inhibitor | 0.189 |
| CYP2C9 substrate | 0.488 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.434 |
| CYP3A4 inhibitor | 0.386 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.364 | CL | 4.172 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.537 | Hepatotoxicity | 0.907 |
| Mutagenicity | 0.053 | Rat Oral Acute Toxicity | 0.639 |
| FDAMDD | 0.789 | Skin Sensitization | 0.027 |
| Carcinogenicity | 0.722 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.271 | IGC50 | 3.123 |
| LC50FM | -3.28 | LC50DM | -7.132 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.642 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.693 | NR-Aromatase | 0.026 |
| NR-ER | 0.577 | NR-ER-LBD | 0.283 |
| NR-PPAR-gamma | 0.298 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.744 | SR-HSE | 0.084 |
| SR-MMP | 0.041 | SR-p53 | 0.573 |
Similar covalent drugs
No similar covalent drugs found for this compound.