Compound information
- Natural Products
- ZC487228
- Molecular Formula
- C12H13F3N2O4S
- Molecular Weight
- 338.054812556 g/mol
- Structure
-
- IUPAC Name
- 1,1-dioxo-N-[2-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
- InChI
- InChI=1S/C12H13F3N2O4S/c13-12(14,15)21-10-4-2-1-3-9(10)16-11(18)17-5-7-22(19,20)8-6-17/h1-4H,5-8H2,(H,16,18)
- InChI Key
- YQADQHOCIGZTSX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1OC(F)(F)F)N1CCS(=O)(=O)CC1
- Source
- ZINC000065538749
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.664 |
| LogS | -2.813 | LogD | 1.969 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.984 |
| HIA | 0.962 | F20 % | 0.966 |
| F30 % | 0.9 | Caco-2 | -4.836 |
| MDCK | -4.705 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 68.298 |
| VD | 1.37 | Fu | 0.704 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.447 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.522 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.019 | CYP2C19 substrate | 0.919 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.647 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.567 | CL | 6.162 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.875 | Hepatotoxicity | 0.958 |
| Mutagenicity | 0.134 | Rat Oral Acute Toxicity | 0.098 |
| FDAMDD | 0.77 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.093 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.239 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.327 | IGC50 | 2.026 |
| LC50FM | 1.186 | LC50DM | -1.787 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.245 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.141 | NR-Aromatase | 0.111 |
| NR-ER | 0.517 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.402 | SR-ARE | 0.771 |
| SR-ATAD5 | 0.475 | SR-HSE | 0.769 |
| SR-MMP | 0.022 | SR-p53 | 0.558 |
Similar covalent drugs
No similar covalent drugs found for this compound.