Compound information
- Natural Products
- ZC3659445
- Molecular Formula
- C24H22ClF2N3O
- Molecular Weight
- 441.141946444 g/mol
- Structure
-
- IUPAC Name
- 4-[bis(4-fluorophenyl)methyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C24H22ClF2N3O/c25-19-5-11-22(12-6-19)28-24(31)30-15-13-29(14-16-30)23(17-1-7-20(26)8-2-17)18-3-9-21(27)10-4-18/h1-12,23H,13-16H2,(H,28,31)
- InChI Key
- QCLLUVRWQVHVFE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
- Source
- ZINC000019634980
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 5.247 |
| LogS | -5.215 | LogD | 4.602 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.999 | Pgp substrate | 0.579 |
| HIA | 0.971 | F20 % | 0.99 |
| F30 % | 0.964 | Caco-2 | -4.918 |
| MDCK | -4.832 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 100.414 |
| VD | 1.832 | Fu | 2.123 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.102 | CYP1A2 substrate | 0.868 |
| CYP2A6 substrate | 0.825 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.804 | CYP2C19 substrate | 0.936 |
| CYP2C8 substrate | 0.979 | CYP2C9 inhibitor | 0.72 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.997 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.724 |
| CYP3A4 inhibitor | 0.144 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.02 | CL | 5.299 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.999 | Hepatotoxicity | 0.832 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.376 |
| FDAMDD | 0.815 | Skin Sensitization | 0.212 |
| Carcinogenicity | 0.211 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.246 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.884 | IGC50 | 4.038 |
| LC50FM | -7.607 | LC50DM | 1.168 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.305 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.652 | NR-Aromatase | 0.27 |
| NR-ER | 0.378 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.312 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.173 |
| SR-MMP | 0.861 | SR-p53 | 0.425 |
Similar covalent drugs
No similar covalent drugs found for this compound.