Compound information
- Natural Products
- ZC1549653
- Molecular Formula
- C20H25FN6O
- Molecular Weight
- 384.20738764 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-[2-(1-piperidyl)pyrimidin-4-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H25FN6O/c21-16-5-4-6-17(15-16)23-20(28)27-13-11-25(12-14-27)18-7-8-22-19(24-18)26-9-2-1-3-10-26/h4-8,15H,1-3,9-14H2,(H,23,28)
- InChI Key
- VFXSMJCHPUKKNU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
- Source
- ZINC000082230630
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 | 4.208 |
| LogS | -4.917 | LogD | 3.658 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.617 | Pgp substrate | 0.967 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.984 | Caco-2 | -4.794 |
| MDCK | -5.453 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.169 | PPB | 98.034 |
| VD | 0.822 | Fu | 1.637 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.683 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.336 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.938 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.766 | CYP2C9 inhibitor | 0.717 |
| CYP2C9 substrate | 0.06 | CYP2D6 inhibitor | 0.389 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.49 |
| CYP3A4 inhibitor | 0.454 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.428 | CL | 3.52 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.95 | Hepatotoxicity | 0.902 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.255 |
| FDAMDD | 0.678 | Skin Sensitization | 0.711 |
| Carcinogenicity | 0.667 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.367 | IGC50 | 3.3 |
| LC50FM | -9.163 | LC50DM | -4.579 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.633 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.695 | NR-Aromatase | 0.059 |
| NR-ER | 0.62 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.303 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.695 | SR-HSE | 0.09 |
| SR-MMP | 0.126 | SR-p53 | 0.617 |
Similar covalent drugs
No similar covalent drugs found for this compound.