Compound information
- Natural Products
- ZC1542070
- Molecular Formula
- C20H25FN6O
- Molecular Weight
- 384.20738764 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-[6-(1-piperidyl)pyrimidin-4-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25FN6O/c21-16-6-2-3-7-17(16)24-20(28)27-12-10-26(11-13-27)19-14-18(22-15-23-19)25-8-4-1-5-9-25/h2-3,6-7,14-15H,1,4-5,8-13H2,(H,24,28)
- InChI Key
- LJWQCPTYSQMWCS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2cc(N3CCCCC3)ncn2)CC1
- Source
- ZINC000038528650
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 | 4.177 |
| LogS | -5.493 | LogD | 3.147 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.215 | Pgp substrate | 0.99 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.97 | Caco-2 | -4.707 |
| MDCK | -5.269 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.079 | PPB | 92.309 |
| VD | 0.591 | Fu | 1.319 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.617 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.295 | CYP2B6 substrate | 0.625 |
| CYP2C19 inhibitor | 0.703 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.685 | CYP2C9 inhibitor | 0.385 |
| CYP2C9 substrate | 0.549 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.6 |
| CYP3A4 inhibitor | 0.084 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.647 | CL | 3.021 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.666 | Hepatotoxicity | 0.954 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.602 |
| FDAMDD | 0.527 | Skin Sensitization | 0.222 |
| Carcinogenicity | 0.633 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.933 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.394 | IGC50 | 3.116 |
| LC50FM | -11.337 | LC50DM | -6.834 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.726 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.655 | NR-Aromatase | 0.035 |
| NR-ER | 0.621 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.316 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.755 | SR-HSE | 0.099 |
| SR-MMP | 0.117 | SR-p53 | 0.627 |
Similar covalent drugs
No similar covalent drugs found for this compound.