Compound information
- Natural Products
- ZC1764168
- Molecular Formula
- C18H20FN3O
- Molecular Weight
- 313.15904048 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O/c1-14-6-2-5-9-17(14)21-10-12-22(13-11-21)18(23)20-16-8-4-3-7-15(16)19/h2-9H,10-13H2,1H3,(H,20,23)
- InChI Key
- NZQDWYCBOBMARP-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1N1CCN(C(=O)Nc2ccccc2F)CC1
- Source
- ZINC000000386892
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.76 |
| LogS | -4.747 | LogD | 3.521 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.972 | Pgp substrate | 0.92 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.968 | Caco-2 | -4.703 |
| MDCK | -4.58 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 96.027 |
| VD | 1.001 | Fu | 1.576 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.081 | CYP1A2 substrate | 0.696 |
| CYP2A6 substrate | 0.611 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.706 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.827 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.083 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.936 |
| CYP3A4 inhibitor | 0.364 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.617 | CL | 4.425 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.849 | Hepatotoxicity | 0.925 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.626 |
| FDAMDD | 0.301 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.814 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.468 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.337 | IGC50 | 3.451 |
| LC50FM | 1.954 | LC50DM | -3.553 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.43 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.735 | NR-Aromatase | 0.044 |
| NR-ER | 0.498 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.295 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.46 | SR-HSE | 0.131 |
| SR-MMP | 0.08 | SR-p53 | 0.089 |
Similar covalent drugs
No similar covalent drugs found for this compound.