Compound information
- Natural Products
- ZC2895674
- Molecular Formula
- C24H24FN3O
- Molecular Weight
- 389.190340608 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C24H24FN3O/c25-21-13-7-8-14-22(21)26-24(29)28-17-15-27(16-18-28)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,23H,15-18H2,(H,26,29)
- InChI Key
- HPBWDOHCNFJAHL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000022196325
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.527 |
| LogS | -4.32 | LogD | 4.439 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.974 | Pgp substrate | 0.471 |
| HIA | 0.971 | F20 % | 0.965 |
| F30 % | 0.86 | Caco-2 | -4.655 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.043 | PPB | 98.679 |
| VD | 1.845 | Fu | 1.687 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.877 | CYP2B6 substrate | 0.754 |
| CYP2C19 inhibitor | 0.758 | CYP2C19 substrate | 0.739 |
| CYP2C8 substrate | 0.833 | CYP2C9 inhibitor | 0.972 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.979 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.749 |
| CYP3A4 inhibitor | 0.307 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.152 | CL | 5.882 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.875 | Hepatotoxicity | 0.785 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.531 |
| FDAMDD | 0.516 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.617 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.751 | IGC50 | 4.132 |
| LC50FM | 1.322 | LC50DM | -0.586 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.364 | NR-AR-LBD | 0.159 |
| NR-AhR | 0.478 | NR-Aromatase | 0.024 |
| NR-ER | 0.348 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.239 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.37 | SR-HSE | 0.199 |
| SR-MMP | 0.271 | SR-p53 | 0.106 |
Similar covalent drugs
No similar covalent drugs found for this compound.