Compound information
- Natural Products
- ZC2144405
- Molecular Formula
- C17H17ClFN3O
- Molecular Weight
- 333.104418064 g/mol
- Structure
-
- IUPAC Name
- 4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClFN3O/c18-13-4-6-16(7-5-13)21-8-10-22(11-9-21)17(23)20-15-3-1-2-14(19)12-15/h1-7,12H,8-11H2,(H,20,23)
- InChI Key
- DGRRWLBCOMQVBJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2ccc(Cl)cc2)CC1
- Source
- ZINC000006715219
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.971 |
| LogS | -5.01 | LogD | 4.145 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.679 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.985 | Caco-2 | -4.944 |
| MDCK | -4.891 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.758 |
| VD | 1.308 | Fu | 1.918 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.498 | CYP1A2 substrate | 0.816 |
| CYP2A6 substrate | 0.693 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.778 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.894 | CYP2C9 inhibitor | 0.354 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.733 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.442 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.545 | CL | 4.689 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.979 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.312 |
| FDAMDD | 0.54 | Skin Sensitization | 0.905 |
| Carcinogenicity | 0.894 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.544 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.639 | IGC50 | 3.725 |
| LC50FM | -1.221 | LC50DM | -2.88 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.41 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.84 | NR-Aromatase | 0.058 |
| NR-ER | 0.67 | NR-ER-LBD | 0.407 |
| NR-PPAR-gamma | 0.345 | SR-ARE | 0.879 |
| SR-ATAD5 | 0.683 | SR-HSE | 0.125 |
| SR-MMP | 0.334 | SR-p53 | 0.547 |
Similar covalent drugs
No similar covalent drugs found for this compound.