Compound information
- Natural Products
- ZC2892811
- Molecular Formula
- C24H24FN3O
- Molecular Weight
- 389.190340608 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C24H24FN3O/c25-21-12-7-13-22(18-21)26-24(29)28-16-14-27(15-17-28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H,26,29)
- InChI Key
- JULBFAFYDDWVHH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000020149328
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 | 4.536 |
| LogS | -4.255 | LogD | 4.827 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.334 |
| HIA | 0.971 | F20 % | 0.989 |
| F30 % | 0.969 | Caco-2 | -4.841 |
| MDCK | -4.777 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.081 | PPB | 98.494 |
| VD | 1.409 | Fu | 1.864 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.061 | CYP1A2 substrate | 0.848 |
| CYP2A6 substrate | 0.83 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.829 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.908 | CYP2C9 inhibitor | 0.94 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.995 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.748 |
| CYP3A4 inhibitor | 0.152 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.112 | CL | 6.544 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.981 | Hepatotoxicity | 0.885 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.432 |
| FDAMDD | 0.622 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.718 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.715 | IGC50 | 4.185 |
| LC50FM | 0.71 | LC50DM | -0.052 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.155 |
| NR-AhR | 0.558 | NR-Aromatase | 0.027 |
| NR-ER | 0.365 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.244 | SR-ARE | 0.86 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.163 |
| SR-MMP | 0.508 | SR-p53 | 0.109 |
Similar covalent drugs
No similar covalent drugs found for this compound.