Compound information
- Natural Products
- ZC1853752
- Molecular Formula
- C21H27FN6O
- Molecular Weight
- 398.223037704 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-[2-methyl-6-(1-piperidyl)pyrimidin-4-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C21H27FN6O/c1-16-23-19(26-8-3-2-4-9-26)15-20(24-16)27-10-12-28(13-11-27)21(29)25-18-7-5-6-17(22)14-18/h5-7,14-15H,2-4,8-13H2,1H3,(H,25,29)
- InChI Key
- WQFBNHKYHKQMPZ-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
- Source
- ZINC000021795173
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 | 4.379 |
| LogS | -5.392 | LogD | 3.694 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.778 | Pgp substrate | 0.978 |
| HIA | 0.969 | F20 % | 0.934 |
| F30 % | 0.982 | Caco-2 | -4.886 |
| MDCK | -5.454 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.161 | PPB | 96.554 |
| VD | 0.929 | Fu | 1.565 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.1 | CYP1A2 substrate | 0.66 |
| CYP2A6 substrate | 0.391 | CYP2B6 substrate | 0.572 |
| CYP2C19 inhibitor | 0.96 | CYP2C19 substrate | 0.934 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.373 |
| CYP2C9 substrate | 0.038 | CYP2D6 inhibitor | 0.204 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.22 |
| CYP3A4 inhibitor | 0.527 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.313 | CL | 4.027 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.899 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.391 |
| FDAMDD | 0.825 | Skin Sensitization | 0.099 |
| Carcinogenicity | 0.82 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.336 | IGC50 | 3.287 |
| LC50FM | -6.837 | LC50DM | -6.189 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.665 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.672 | NR-Aromatase | 0.028 |
| NR-ER | 0.601 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.314 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.75 | SR-HSE | 0.081 |
| SR-MMP | 0.067 | SR-p53 | 0.568 |
Similar covalent drugs
No similar covalent drugs found for this compound.