Compound information
- Natural Products
- ZC2939263
- Molecular Formula
- C19H18ClF4N3O
- Molecular Weight
- 415.107452756 g/mol
- Structure
-
- IUPAC Name
- N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H18ClF4N3O/c20-16-6-3-14(19(22,23)24)11-17(16)25-18(28)27-9-7-26(8-10-27)12-13-1-4-15(21)5-2-13/h1-6,11H,7-10,12H2,(H,25,28)
- InChI Key
- COMCMSUFENYBLB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1
- Source
- ZINC000013321210
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.349 |
| LogS | -4.734 | LogD | 4.397 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.958 |
| HIA | 0.966 | F20 % | 0.985 |
| F30 % | 0.98 | Caco-2 | -4.94 |
| MDCK | -4.806 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.93 | PPB | 98.645 |
| VD | 3.74 | Fu | 1.959 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.71 | CYP1A2 substrate | 0.766 |
| CYP2A6 substrate | 0.735 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.921 | CYP2C19 substrate | 0.849 |
| CYP2C8 substrate | 0.874 | CYP2C9 inhibitor | 0.917 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.963 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.767 |
| CYP3A4 inhibitor | 0.274 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.05 | CL | 8.766 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.999 | Hepatotoxicity | 0.799 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.771 |
| FDAMDD | 0.946 | Skin Sensitization | 0.604 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.905 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.124 | IGC50 | 3.702 |
| LC50FM | -1.592 | LC50DM | 2.036 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.463 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.646 | NR-Aromatase | 0.214 |
| NR-ER | 0.327 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.336 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.423 | SR-HSE | 0.107 |
| SR-MMP | 0.074 | SR-p53 | 0.397 |
Similar covalent drugs
No similar covalent drugs found for this compound.