Compound information
- Natural Products
- ZC1554921
- Molecular Formula
- C20H25FN6O
- Molecular Weight
- 384.20738764 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-[6-(1-piperidyl)pyrimidin-4-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25FN6O/c21-16-5-4-6-17(13-16)24-20(28)27-11-9-26(10-12-27)19-14-18(22-15-23-19)25-7-2-1-3-8-25/h4-6,13-15H,1-3,7-12H2,(H,24,28)
- InChI Key
- GDHVHVPLRUUTMI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1
- Source
- ZINC000038528649
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 | 4.214 |
| LogS | -5.312 | LogD | 3.44 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.622 | Pgp substrate | 0.987 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.985 | Caco-2 | -4.874 |
| MDCK | -5.459 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.317 | PPB | 97.866 |
| VD | 0.841 | Fu | 1.365 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.531 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.334 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.926 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.375 |
| CYP2C9 substrate | 0.045 | CYP2D6 inhibitor | 0.364 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.415 |
| CYP3A4 inhibitor | 0.403 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.575 | CL | 3.177 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.758 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.35 |
| FDAMDD | 0.664 | Skin Sensitization | 0.183 |
| Carcinogenicity | 0.754 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.495 | IGC50 | 3.136 |
| LC50FM | -12.485 | LC50DM | -5.126 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.745 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.673 | NR-Aromatase | 0.042 |
| NR-ER | 0.643 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.313 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.759 | SR-HSE | 0.092 |
| SR-MMP | 0.166 | SR-p53 | 0.617 |
Similar covalent drugs
No similar covalent drugs found for this compound.