Compound information
- Natural Products
- ZC2397843
- Molecular Formula
- C20H20F3N3O2S
- Molecular Weight
- 423.12283254 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridyl]piperazine
- InChI
- InChI=1S/C20H20F3N3O2S/c21-20(22,23)17-6-8-19(24-14-17)25-9-11-26(12-10-25)29(27,28)18-7-5-15-3-1-2-4-16(15)13-18/h1-4,6,8,13-14H,5,7,9-12H2
- InChI Key
- SEMYPVFXQAGYRN-UHFFFAOYSA-N
- SMILES
- O=S(=O)(C1=Cc2ccccc2CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
- Source
- ZINC000023819768
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 53.51 Å2 | LogP | 3.977 |
| LogS | -5.049 | LogD | 4.282 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.82 | Pgp substrate | 0.901 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.975 | Caco-2 | -4.612 |
| MDCK | -4.361 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 96.537 |
| VD | 1.865 | Fu | 1.935 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.479 | CYP1A2 substrate | 0.391 |
| CYP2A6 substrate | 0.324 | CYP2B6 substrate | 0.595 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.639 | CYP2C9 inhibitor | 0.836 |
| CYP2C9 substrate | 0.839 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.932 | CYP2E1 substrate | 0.24 |
| CYP3A4 inhibitor | 0.777 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.204 | CL | 8.651 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.593 | Hepatotoxicity | 0.849 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.637 |
| FDAMDD | 0.972 | Skin Sensitization | 0.148 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.904 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.836 | IGC50 | 4.162 |
| LC50FM | -4.97 | LC50DM | -3.684 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.14 | NR-AR-LBD | 0.483 |
| NR-AhR | 0.486 | NR-Aromatase | 0.925 |
| NR-ER | 0.499 | NR-ER-LBD | 0.552 |
| NR-PPAR-gamma | 0.653 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.456 | SR-HSE | 0.794 |
| SR-MMP | 0.247 | SR-p53 | 0.692 |
Similar covalent drugs
No similar covalent drugs found for this compound.