Compound information
- Natural Products
- ZC2704134
- Molecular Formula
- C24H23FN4O2
- Molecular Weight
- 418.180504196 g/mol
- Structure
-
- IUPAC Name
- N-[4-[(2-fluorophenyl)carbamoyl]phenyl]-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C24H23FN4O2/c25-21-8-4-5-9-22(21)27-23(30)18-10-12-19(13-11-18)26-24(31)29-16-14-28(15-17-29)20-6-2-1-3-7-20/h1-13H,14-17H2,(H,26,31)(H,27,30)
- InChI Key
- QJTKRGQEMCVDAZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)c1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
- Source
- ZINC000586659187
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 | 3.784 |
| LogS | -5.933 | LogD | 3.627 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.855 |
| HIA | 0.969 | F20 % | 0.992 |
| F30 % | 0.886 | Caco-2 | -5.121 |
| MDCK | -5.037 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 99.017 |
| VD | 0.827 | Fu | 1.984 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.065 | CYP1A2 substrate | 0.65 |
| CYP2A6 substrate | 0.375 | CYP2B6 substrate | 0.542 |
| CYP2C19 inhibitor | 0.606 | CYP2C19 substrate | 0.566 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.747 |
| CYP2C9 substrate | 0.388 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.917 | CYP2E1 substrate | 0.628 |
| CYP3A4 inhibitor | 0.107 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.807 | CL | 2.059 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.908 | Hepatotoxicity | 0.904 |
| Mutagenicity | 0.148 | Rat Oral Acute Toxicity | 0.431 |
| FDAMDD | 0.305 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.593 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.139 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.456 | IGC50 | 4.153 |
| LC50FM | -4.895 | LC50DM | -7.172 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.651 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.928 | NR-Aromatase | 0.064 |
| NR-ER | 0.851 | NR-ER-LBD | 0.607 |
| NR-PPAR-gamma | 0.598 | SR-ARE | 0.907 |
| SR-ATAD5 | 0.794 | SR-HSE | 0.278 |
| SR-MMP | 0.917 | SR-p53 | 0.726 |
Similar covalent drugs
No similar covalent drugs found for this compound.