Compound information
- Natural Products
- ZC2712169
- Molecular Formula
- C25H24FN3O2
- Molecular Weight
- 417.185255228 g/mol
- Structure
-
- IUPAC Name
- 4-(2,2-diphenylacetyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C25H24FN3O2/c26-21-13-7-8-14-22(21)27-25(31)29-17-15-28(16-18-29)24(30)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,23H,15-18H2,(H,27,31)
- InChI Key
- ZSFLCQSXHWDOKH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000025248764
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 3.785 |
| LogS | -5.022 | LogD | 3.704 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.965 | Pgp substrate | 0.988 |
| HIA | 0.98 | F20 % | 0.97 |
| F30 % | 0.535 | Caco-2 | -4.5 |
| MDCK | -4.667 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 96.595 |
| VD | 0.787 | Fu | 1.891 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.713 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.657 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.857 | CYP2C9 inhibitor | 0.954 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.573 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.443 |
| CYP3A4 inhibitor | 0.108 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.261 | CL | 3.419 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.941 | Hepatotoxicity | 0.865 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.566 |
| FDAMDD | 0.342 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.207 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.59 | IGC50 | 4.108 |
| LC50FM | -0.971 | LC50DM | -2.809 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.406 | NR-AR-LBD | 0.166 |
| NR-AhR | 0.565 | NR-Aromatase | 0.029 |
| NR-ER | 0.53 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.309 | SR-ARE | 0.8 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.286 |
| SR-MMP | 0.19 | SR-p53 | 0.077 |
Similar covalent drugs
No similar covalent drugs found for this compound.