Compound information
- Natural Products
- ZC1500961
- Molecular Formula
- C17H23FN4O2
- Molecular Weight
- 334.180504196 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(piperidine-1-carbonyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H23FN4O2/c18-14-6-2-3-7-15(14)19-16(23)20-10-12-22(13-11-20)17(24)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-13H2,(H,19,23)
- InChI Key
- FKEIPFAJRGPCLJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(C(=O)N2CCCCC2)CC1
- Source
- ZINC000010465314
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.89 Å2 | LogP | 2.265 |
| LogS | -2.854 | LogD | 1.645 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.991 |
| HIA | 0.937 | F20 % | 0.044 |
| F30 % | 0.002 | Caco-2 | -4.413 |
| MDCK | -5.517 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 66.917 |
| VD | 0.732 | Fu | 0.71 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.057 | CYP1A2 substrate | 0.612 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.384 | CYP2C19 substrate | 0.66 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.133 |
| CYP2C9 substrate | 0.504 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.856 | CL | 2.295 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.241 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.904 |
| FDAMDD | 0.427 | Skin Sensitization | 0.552 |
| Carcinogenicity | 0.637 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.185 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.085 | IGC50 | 2.489 |
| LC50FM | -7.064 | LC50DM | -7.507 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.451 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.657 | NR-Aromatase | 0.028 |
| NR-ER | 0.375 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.255 | SR-ARE | 0.819 |
| SR-ATAD5 | 0.368 | SR-HSE | 0.191 |
| SR-MMP | 0.009 | SR-p53 | 0.065 |
Similar covalent drugs
No similar covalent drugs found for this compound.