Compound information
- Natural Products
- ZC2901780
- Molecular Formula
- C20H22F3N3OS
- Molecular Weight
- 409.143567984 g/mol
- Structure
-
- IUPAC Name
- N-(3-methylsulfanylphenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H22F3N3OS/c1-28-18-7-3-6-17(13-18)24-19(27)26-10-8-25(9-11-26)14-15-4-2-5-16(12-15)20(21,22)23/h2-7,12-13H,8-11,14H2,1H3,(H,24,27)
- InChI Key
- FIFQYQXXSHZZOY-UHFFFAOYSA-N
- SMILES
- CSc1cccc(NC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1
- Source
- ZINC000013320202
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.1 |
| LogS | -5.176 | LogD | 4.661 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.948 |
| HIA | 0.965 | F20 % | 0.977 |
| F30 % | 0.973 | Caco-2 | -5.276 |
| MDCK | -4.894 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.849 | PPB | 96.765 |
| VD | 2.162 | Fu | 1.927 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.455 | CYP1A2 substrate | 0.744 |
| CYP2A6 substrate | 0.715 | CYP2B6 substrate | 0.49 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.659 | CYP2C9 inhibitor | 0.748 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.97 |
| CYP2D6 substrate | 0.868 | CYP2E1 substrate | 0.768 |
| CYP3A4 inhibitor | 0.226 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.151 | CL | 10.33 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.991 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.778 |
| FDAMDD | 0.914 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.969 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.248 | IGC50 | 4.259 |
| LC50FM | 3.179 | LC50DM | 3.075 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.437 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.604 | NR-Aromatase | 0.147 |
| NR-ER | 0.332 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.204 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.388 | SR-HSE | 0.127 |
| SR-MMP | 0.137 | SR-p53 | 0.18 |
Similar covalent drugs
No similar covalent drugs found for this compound.