Compound information
- Natural Products
- ZC596353
- Molecular Formula
- C17H20FN5O3
- Molecular Weight
- 361.15501772 g/mol
- Structure
-
- IUPAC Name
- 4-(2,6-dimethoxypyrimidin-4-yl)-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20FN5O3/c1-25-15-11-14(20-16(21-15)26-2)22-6-8-23(9-7-22)17(24)19-13-5-3-4-12(18)10-13/h3-5,10-11H,6-9H2,1-2H3,(H,19,24)
- InChI Key
- DAPCDUJJJDDINC-UHFFFAOYSA-N
- SMILES
- COc1cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)nc(OC)n1
- Source
- ZINC000011765263
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 79.82 Å2 | LogP | 3.115 |
| LogS | -3.667 | LogD | 3.494 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.516 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.979 | Caco-2 | -4.682 |
| MDCK | -5.368 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.808 | PPB | 99.442 |
| VD | 1.107 | Fu | 1.591 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.488 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.307 | CYP2B6 substrate | 0.549 |
| CYP2C19 inhibitor | 0.913 | CYP2C19 substrate | 0.887 |
| CYP2C8 substrate | 0.737 | CYP2C9 inhibitor | 0.62 |
| CYP2C9 substrate | 0.184 | CYP2D6 inhibitor | 0.28 |
| CYP2D6 substrate | 0.77 | CYP2E1 substrate | 0.147 |
| CYP3A4 inhibitor | 0.73 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.691 | CL | 5.755 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.842 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.198 |
| FDAMDD | 0.579 | Skin Sensitization | 0.047 |
| Carcinogenicity | 0.99 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.407 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.529 | IGC50 | 2.336 |
| LC50FM | -1.033 | LC50DM | -1.943 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.398 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.817 | NR-Aromatase | 0.027 |
| NR-ER | 0.518 | NR-ER-LBD | 0.243 |
| NR-PPAR-gamma | 0.22 | SR-ARE | 0.825 |
| SR-ATAD5 | 0.642 | SR-HSE | 0.076 |
| SR-MMP | 0.015 | SR-p53 | 0.075 |
Similar covalent drugs
No similar covalent drugs found for this compound.