Compound information
- Natural Products
- ZC1708060
- Molecular Formula
- C18H20FN3O
- Molecular Weight
- 313.15904048 g/mol
- Structure
-
- IUPAC Name
- 4-(2-fluorophenyl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O/c1-14-6-2-4-8-16(14)20-18(23)22-12-10-21(11-13-22)17-9-5-3-7-15(17)19/h2-9H,10-13H2,1H3,(H,20,23)
- InChI Key
- AGMAXZMXPIANEK-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2ccccc2F)CC1
- Source
- ZINC000005394620
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 | 3.634 |
| LogS | -4.496 | LogD | 3.475 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.92 | Pgp substrate | 0.869 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.961 | Caco-2 | -4.691 |
| MDCK | -4.597 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 96.147 |
| VD | 0.996 | Fu | 1.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.101 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.764 | CYP2C19 substrate | 0.685 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.82 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.297 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.62 | CL | 4.835 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.796 | Hepatotoxicity | 0.924 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.616 |
| FDAMDD | 0.323 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.797 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.524 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.343 | IGC50 | 3.183 |
| LC50FM | 1.845 | LC50DM | -3.513 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.427 | NR-AR-LBD | 0.179 |
| NR-AhR | 0.722 | NR-Aromatase | 0.044 |
| NR-ER | 0.489 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.298 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.459 | SR-HSE | 0.129 |
| SR-MMP | 0.084 | SR-p53 | 0.093 |
Similar covalent drugs
No similar covalent drugs found for this compound.