Compound information
- Natural Products
- ZC1218916
- Molecular Formula
- C20H25FN6O2
- Molecular Weight
- 400.20230226 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(2-methyl-6-morpholino-pyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25FN6O2/c1-15-22-18(14-19(23-15)26-9-11-29-12-10-26)25-5-7-27(8-6-25)20(28)24-17-4-2-3-16(21)13-17/h2-4,13-14H,5-12H2,1H3,(H,24,28)
- InChI Key
- HMBUPGJEAAATDM-UHFFFAOYSA-N
- SMILES
- Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
- Source
- ZINC000021795260
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 73.83 Å2 | LogP | 2.943 |
| LogS | -4.354 | LogD | 2.953 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.868 | Pgp substrate | 0.97 |
| HIA | 0.968 | F20 % | 0.962 |
| F30 % | 0.979 | Caco-2 | -4.859 |
| MDCK | -5.549 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.063 | PPB | 97.775 |
| VD | 1.316 | Fu | 1.522 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.59 |
| CYP2A6 substrate | 0.389 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.746 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.751 | CYP2C9 inhibitor | 0.441 |
| CYP2C9 substrate | 0.005 | CYP2D6 inhibitor | 0.147 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.222 |
| CYP3A4 inhibitor | 0.194 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.303 | CL | 4.872 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.759 | Hepatotoxicity | 0.912 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.679 |
| FDAMDD | 0.736 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.983 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.925 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.315 | IGC50 | 2.279 |
| LC50FM | -8.925 | LC50DM | -8.946 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.58 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.703 | NR-Aromatase | 0.022 |
| NR-ER | 0.585 | NR-ER-LBD | 0.279 |
| NR-PPAR-gamma | 0.244 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.769 | SR-HSE | 0.073 |
| SR-MMP | 0.016 | SR-p53 | 0.481 |
Similar covalent drugs
No similar covalent drugs found for this compound.