Compound information
- Natural Products
- ZC2713780
- Molecular Formula
- C24H23FN4O2
- Molecular Weight
- 418.180504196 g/mol
- Structure
-
- IUPAC Name
- N-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C24H23FN4O2/c25-19-9-11-20(12-10-19)26-23(30)18-5-4-6-21(17-18)27-24(31)29-15-13-28(14-16-29)22-7-2-1-3-8-22/h1-12,17H,13-16H2,(H,26,30)(H,27,31)
- InChI Key
- GAQMSJDRYZLOOP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)c1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1
- Source
- ZINC000071283190
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 | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.68 Å2 | LogP | 3.916 |
| LogS | -5.707 | LogD | 3.994 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.98 | Pgp substrate | 0.668 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.956 | Caco-2 | -5.26 |
| MDCK | -5.492 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 98.192 |
| VD | 0.877 | Fu | 2.148 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.142 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.381 | CYP2B6 substrate | 0.562 |
| CYP2C19 inhibitor | 0.684 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.858 | CYP2C9 inhibitor | 0.764 |
| CYP2C9 substrate | 0.212 | CYP2D6 inhibitor | 0.207 |
| CYP2D6 substrate | 0.951 | CYP2E1 substrate | 0.696 |
| CYP3A4 inhibitor | 0.27 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.739 | CL | 2.682 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.949 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.154 | Rat Oral Acute Toxicity | 0.201 |
| FDAMDD | 0.553 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.638 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.137 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.627 | IGC50 | 3.951 |
| LC50FM | -5.284 | LC50DM | -5.747 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.635 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.952 | NR-Aromatase | 0.079 |
| NR-ER | 0.859 | NR-ER-LBD | 0.532 |
| NR-PPAR-gamma | 0.528 | SR-ARE | 0.917 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.242 |
| SR-MMP | 0.936 | SR-p53 | 0.739 |
Similar covalent drugs
No similar covalent drugs found for this compound.