Compound information
- Natural Products
- ZC1547092
- Molecular Formula
- C20H25FN6O
- Molecular Weight
- 384.20738764 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(6-methyl-2-pyrrolidin-1-yl-pyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25FN6O/c1-15-13-18(24-19(22-15)26-7-2-3-8-26)25-9-11-27(12-10-25)20(28)23-17-6-4-5-16(21)14-17/h4-6,13-14H,2-3,7-12H2,1H3,(H,23,28)
- InChI Key
- GEVVVKUIUPTHEI-UHFFFAOYSA-N
- SMILES
- Cc1cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)nc(N2CCCC2)n1
- Source
- ZINC000064800118
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | 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 | 4.195 |
| LogS | -4.94 | LogD | 3.731 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.929 | Pgp substrate | 0.943 |
| HIA | 0.968 | F20 % | 0.985 |
| F30 % | 0.985 | Caco-2 | -4.789 |
| MDCK | -5.483 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.364 | PPB | 97.029 |
| VD | 0.961 | Fu | 1.652 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.165 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.446 | CYP2B6 substrate | 0.585 |
| CYP2C19 inhibitor | 0.958 | CYP2C19 substrate | 0.932 |
| CYP2C8 substrate | 0.784 | CYP2C9 inhibitor | 0.457 |
| CYP2C9 substrate | 0.153 | CYP2D6 inhibitor | 0.231 |
| CYP2D6 substrate | 0.932 | CYP2E1 substrate | 0.262 |
| CYP3A4 inhibitor | 0.567 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.364 | CL | 3.734 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.925 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.236 |
| FDAMDD | 0.769 | Skin Sensitization | 0.573 |
| Carcinogenicity | 0.948 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.262 | IGC50 | 2.835 |
| LC50FM | -6.542 | LC50DM | -5.033 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.596 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.727 | NR-Aromatase | 0.029 |
| NR-ER | 0.551 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.281 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.674 | SR-HSE | 0.076 |
| SR-MMP | 0.032 | SR-p53 | 0.501 |
Similar covalent drugs
No similar covalent drugs found for this compound.