Compound information
- Natural Products
- ZC517332
- Molecular Formula
- C16H18FN5O2
- Molecular Weight
- 331.144453036 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18FN5O2/c1-24-14-5-6-18-15(20-14)21-7-9-22(10-8-21)16(23)19-13-4-2-3-12(17)11-13/h2-6,11H,7-10H2,1H3,(H,19,23)
- InChI Key
- HXCLNDYZPMHYDO-UHFFFAOYSA-N
- SMILES
- COc1ccnc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
- Source
- ZINC000058246007
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 2.56 |
| LogS | -3.445 | LogD | 3.197 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.769 | Pgp substrate | 0.856 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.982 | Caco-2 | -4.659 |
| MDCK | -5.199 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.28 | PPB | 99.436 |
| VD | 1.104 | Fu | 1.404 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.675 | CYP1A2 substrate | 0.783 |
| CYP2A6 substrate | 0.43 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.424 |
| CYP2C9 substrate | 0.933 | CYP2D6 inhibitor | 0.32 |
| CYP2D6 substrate | 0.947 | CYP2E1 substrate | 0.745 |
| CYP3A4 inhibitor | 0.334 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.619 | CL | 5.104 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.828 | Hepatotoxicity | 0.946 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.235 |
| FDAMDD | 0.483 | Skin Sensitization | 0.743 |
| Carcinogenicity | 0.975 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.878 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.432 | IGC50 | 2.123 |
| LC50FM | -1.553 | LC50DM | -2.536 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.291 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.763 | NR-Aromatase | 0.028 |
| NR-ER | 0.492 | NR-ER-LBD | 0.252 |
| NR-PPAR-gamma | 0.212 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.563 | SR-HSE | 0.073 |
| SR-MMP | 0.019 | SR-p53 | 0.069 |
Similar covalent drugs
No similar covalent drugs found for this compound.