Compound information
- Natural Products
- ZC2243742
- Molecular Formula
- C17H14F5N3O
- Molecular Weight
- 371.105703168 g/mol
- Structure
-
- IUPAC Name
- 4-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H14F5N3O/c18-11-12(19)14(21)16(15(22)13(11)20)24-6-8-25(9-7-24)17(26)23-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,23,26)
- InChI Key
- KMCVDQDHZRUZOX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1
- Source
- ZINC000008710444
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.992 |
| LogS | -4.888 | LogD | 4.087 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.014 |
| HIA | 0.973 | F20 % | 0.989 |
| F30 % | 0.967 | Caco-2 | -5.011 |
| MDCK | -5.197 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 78.115 |
| VD | 1.601 | Fu | 1.635 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.159 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.749 | CYP2B6 substrate | 0.743 |
| CYP2C19 inhibitor | 0.963 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.834 | CYP2C9 inhibitor | 0.996 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.143 |
| CYP2D6 substrate | 0.881 | CYP2E1 substrate | 0.409 |
| CYP3A4 inhibitor | 0.18 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.198 | CL | 5.578 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.772 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.463 | Rat Oral Acute Toxicity | 0.547 |
| FDAMDD | 0.884 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.752 | Eye Corrosion | 0.112 |
| Eye Irritation | 0.061 | Respiratory Toxicity | 0.55 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.407 | IGC50 | 3.122 |
| LC50FM | -0.101 | LC50DM | 2.005 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.705 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.74 | NR-Aromatase | 0.023 |
| NR-ER | 0.508 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.263 | SR-ARE | 0.77 |
| SR-ATAD5 | 0.422 | SR-HSE | 0.086 |
| SR-MMP | 0.059 | SR-p53 | 0.264 |
Similar covalent drugs
No similar covalent drugs found for this compound.