Compound information
- Natural Products
- ZC1844742
- Molecular Formula
- C21H27FN6O
- Molecular Weight
- 398.223037704 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-[2-methyl-6-(1-piperidyl)pyrimidin-4-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C21H27FN6O/c1-16-23-19(26-9-5-2-6-10-26)15-20(24-16)27-11-13-28(14-12-27)21(29)25-18-8-4-3-7-17(18)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,25,29)
- InChI Key
- YSYPVMYAKHLVGL-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3ccccc3F)CC2)n1
- Source
- ZINC000033318540
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 | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.6 Å2 | LogP | 4.367 |
| LogS | -5.555 | LogD | 3.329 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.287 | Pgp substrate | 0.986 |
| HIA | 0.966 | F20 % | 0.742 |
| F30 % | 0.963 | Caco-2 | -4.737 |
| MDCK | -5.415 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.056 | PPB | 93.946 |
| VD | 0.635 | Fu | 1.642 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.247 | CYP1A2 substrate | 0.654 |
| CYP2A6 substrate | 0.307 | CYP2B6 substrate | 0.679 |
| CYP2C19 inhibitor | 0.799 | CYP2C19 substrate | 0.889 |
| CYP2C8 substrate | 0.775 | CYP2C9 inhibitor | 0.303 |
| CYP2C9 substrate | 0.599 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.455 |
| CYP3A4 inhibitor | 0.179 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.335 | CL | 3.967 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.872 | Hepatotoxicity | 0.96 |
| Mutagenicity | 0.08 | Rat Oral Acute Toxicity | 0.613 |
| FDAMDD | 0.745 | Skin Sensitization | 0.059 |
| Carcinogenicity | 0.722 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.292 | IGC50 | 3.256 |
| LC50FM | -5.79 | LC50DM | -7.961 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.672 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.655 | NR-Aromatase | 0.026 |
| NR-ER | 0.577 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.317 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.748 | SR-HSE | 0.083 |
| SR-MMP | 0.043 | SR-p53 | 0.579 |
Similar covalent drugs
No similar covalent drugs found for this compound.