Compound information
- Natural Products
- ZC2708436
- Molecular Formula
- C24H23FN4O2
- Molecular Weight
- 418.180504196 g/mol
- Structure
-
- IUPAC Name
- N-[4-[(4-fluorophenyl)carbamoyl]phenyl]-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C24H23FN4O2/c25-19-8-12-20(13-9-19)26-23(30)18-6-10-21(11-7-18)27-24(31)29-16-14-28(15-17-29)22-4-2-1-3-5-22/h1-13H,14-17H2,(H,26,30)(H,27,31)
- InChI Key
- JLAGLNBVEIADEE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)c1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
- Source
- ZINC000071283270
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 | 3.891 |
| LogS | -5.815 | LogD | 3.838 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.912 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.973 | Caco-2 | -5.24 |
| MDCK | -5.348 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 97.888 |
| VD | 0.909 | Fu | 2.077 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.038 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.369 | CYP2B6 substrate | 0.492 |
| CYP2C19 inhibitor | 0.553 | CYP2C19 substrate | 0.652 |
| CYP2C8 substrate | 0.837 | CYP2C9 inhibitor | 0.669 |
| CYP2C9 substrate | 0.552 | CYP2D6 inhibitor | 0.098 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.66 |
| CYP3A4 inhibitor | 0.098 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.655 | CL | 3.081 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.949 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.12 | Rat Oral Acute Toxicity | 0.277 |
| FDAMDD | 0.542 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.855 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.079 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.618 | IGC50 | 4.224 |
| LC50FM | -7.752 | LC50DM | -6.765 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.666 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.955 | NR-Aromatase | 0.136 |
| NR-ER | 0.865 | NR-ER-LBD | 0.618 |
| NR-PPAR-gamma | 0.637 | SR-ARE | 0.915 |
| SR-ATAD5 | 0.798 | SR-HSE | 0.315 |
| SR-MMP | 0.945 | SR-p53 | 0.799 |
Similar covalent drugs
No similar covalent drugs found for this compound.