Compound information
- Natural Products
- ZC2564044
- Molecular Formula
- C19H21ClFN3O
- Molecular Weight
- 361.135718192 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-(3-fluoro-4-methyl-phenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21ClFN3O/c1-13-4-6-16(12-17(13)21)22-19(25)24-9-7-23(8-10-24)18-11-15(20)5-3-14(18)2/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)
- InChI Key
- KGNJDWKCUODPPK-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1F
- Source
- ZINC000013320325
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | 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 | 4.95 |
| LogS | -5.956 | LogD | 4.359 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.99 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.982 | Caco-2 | -4.958 |
| MDCK | -4.714 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 98.879 |
| VD | 1.047 | Fu | 1.829 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.069 | CYP1A2 substrate | 0.842 |
| CYP2A6 substrate | 0.769 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.894 | CYP2C19 substrate | 0.919 |
| CYP2C8 substrate | 0.906 | CYP2C9 inhibitor | 0.544 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.408 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.711 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.316 | CL | 3.26 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.952 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.162 |
| FDAMDD | 0.508 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.993 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.168 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.153 | IGC50 | 3.562 |
| LC50FM | 0.399 | LC50DM | -1.387 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.528 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.852 | NR-Aromatase | 0.357 |
| NR-ER | 0.54 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.612 | SR-HSE | 0.111 |
| SR-MMP | 0.34 | SR-p53 | 0.544 |
Similar covalent drugs
No similar covalent drugs found for this compound.