Compound information
- Natural Products
- ZC626155
- Molecular Formula
- C13H16FN3O2
- Molecular Weight
- 265.122654972 g/mol
- Structure
-
- IUPAC Name
- 4-acetyl-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H16FN3O2/c1-10(18)16-6-8-17(9-7-16)13(19)15-12-5-3-2-4-11(12)14/h2-5H,6-9H2,1H3,(H,15,19)
- InChI Key
- AXHRKQZYOJWLKO-UHFFFAOYSA-N
- SMILES
- CC(=O)N1CCN(C(=O)Nc2ccccc2F)CC1
- Source
- ZINC000033040310
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 0.864 |
| LogS | -1.586 | LogD | 0.973 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.939 | Pgp substrate | 0.204 |
| HIA | 0.953 | F20 % | 0.988 |
| F30 % | 0.737 | Caco-2 | -4.557 |
| MDCK | -4.933 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.116 | PPB | 54.354 |
| VD | 0.557 | Fu | 0.379 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.609 |
| CYP2A6 substrate | 0.653 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.1 | CYP2C19 substrate | 0.68 |
| CYP2C8 substrate | 0.732 | CYP2C9 inhibitor | 0.032 |
| CYP2C9 substrate | 0.985 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.81 | CYP2E1 substrate | 0.735 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.807 | CL | 3.092 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.654 |
| Mutagenicity | 0.095 | Rat Oral Acute Toxicity | 0.641 |
| FDAMDD | 0.24 | Skin Sensitization | 0.824 |
| Carcinogenicity | 0.607 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.035 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.317 | IGC50 | 1.766 |
| LC50FM | -3.128 | LC50DM | -3.377 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.403 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.555 | NR-Aromatase | 0.023 |
| NR-ER | 0.352 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.438 |
| SR-ATAD5 | 0.359 | SR-HSE | 0.106 |
| SR-MMP | 0.006 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.