Compound information
- Natural Products
- ZC1850458
- Molecular Formula
- C21H28N6O
- Molecular Weight
- 380.232459516 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)-4-[6-(1-piperidyl)pyrimidin-4-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C21H28N6O/c1-17-7-3-4-8-18(17)24-21(28)27-13-11-26(12-14-27)20-15-19(22-16-23-20)25-9-5-2-6-10-25/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3,(H,24,28)
- InChI Key
- WUJWMOWUSOCPCP-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2cc(N3CCCCC3)ncn2)CC1
- Source
- ZINC000038528672
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | 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 | 4.197 |
| LogS | -5.383 | LogD | 3.077 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.168 | Pgp substrate | 0.991 |
| HIA | 0.966 | F20 % | 0.986 |
| F30 % | 0.954 | Caco-2 | -4.687 |
| MDCK | -5.436 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.175 | PPB | 93.399 |
| VD | 0.479 | Fu | 1.446 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.532 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.308 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.705 | CYP2C19 substrate | 0.722 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.283 |
| CYP2C9 substrate | 0.453 | CYP2D6 inhibitor | 0.086 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.569 |
| CYP3A4 inhibitor | 0.186 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.684 | CL | 3.171 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.3 | Hepatotoxicity | 0.877 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.593 |
| FDAMDD | 0.582 | Skin Sensitization | 0.118 |
| Carcinogenicity | 0.601 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.959 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.337 | IGC50 | 2.943 |
| LC50FM | -9.089 | LC50DM | -5.775 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.7 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.71 | NR-Aromatase | 0.036 |
| NR-ER | 0.624 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.299 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.754 | SR-HSE | 0.103 |
| SR-MMP | 0.12 | SR-p53 | 0.619 |
Similar covalent drugs
No similar covalent drugs found for this compound.