Compound information
- Natural Products
- ZC2009310
- Molecular Formula
- C23H27FN4O2
- Molecular Weight
- 410.211804324 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-phenyl-piperidine-1-carboxamide
- InChI
- InChI=1S/C23H27FN4O2/c24-19-6-8-21(9-7-19)26-14-16-27(17-15-26)22(29)18-10-12-28(13-11-18)23(30)25-20-4-2-1-3-5-20/h1-9,18H,10-17H2,(H,25,30)
- InChI Key
- XPXJXKNRZIJYHO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
- Source
- ZINC000003411045
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.89 Å2 | LogP | 3.246 |
| LogS | -4.105 | LogD | 3.179 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.986 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.963 | Caco-2 | -4.664 |
| MDCK | -5.069 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 92.763 |
| VD | 0.698 | Fu | 1.401 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.555 |
| CYP2A6 substrate | 0.4 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.656 | CYP2C19 substrate | 0.658 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.651 |
| CYP2C9 substrate | 0.594 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.585 |
| CYP3A4 inhibitor | 0.16 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.542 | CL | 2.478 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.975 | Hepatotoxicity | 0.884 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.785 |
| FDAMDD | 0.755 | Skin Sensitization | 0.826 |
| Carcinogenicity | 0.435 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.431 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.232 | IGC50 | 3.379 |
| LC50FM | -16.709 | LC50DM | -9.279 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.598 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.714 | NR-Aromatase | 0.025 |
| NR-ER | 0.567 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.227 | SR-ARE | 0.87 |
| SR-ATAD5 | 0.593 | SR-HSE | 0.187 |
| SR-MMP | 0.04 | SR-p53 | 0.258 |
Similar covalent drugs
No similar covalent drugs found for this compound.