Compound information
- Natural Products
- ZC2122244
- Molecular Formula
- C12H13F3N2OS2
- Molecular Weight
- 322.042139696 g/mol
- Structure
-
- IUPAC Name
- N-[4-(trifluoromethylsulfanyl)phenyl]thiomorpholine-4-carboxamide
- InChI
- InChI=1S/C12H13F3N2OS2/c13-12(14,15)20-10-3-1-9(2-4-10)16-11(18)17-5-7-19-8-6-17/h1-4H,5-8H2,(H,16,18)
- InChI Key
- OWWWWWHOTBTHPB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCSCC1
- Source
- ZINC000048488724
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.971 |
| LogS | -3.813 | LogD | 3.604 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.042 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.923 | Caco-2 | -4.586 |
| MDCK | -4.7 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.705 | PPB | 77.826 |
| VD | 1.613 | Fu | 1.084 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.963 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.648 |
| CYP2C19 inhibitor | 0.723 | CYP2C19 substrate | 0.92 |
| CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.696 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.992 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.351 | CL | 8.921 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.963 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.096 |
| FDAMDD | 0.683 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.449 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.271 | IGC50 | 3.379 |
| LC50FM | 3.848 | LC50DM | 4.327 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.748 | NR-Aromatase | 0.519 |
| NR-ER | 0.497 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.378 | SR-ARE | 0.746 |
| SR-ATAD5 | 0.447 | SR-HSE | 0.261 |
| SR-MMP | 0.168 | SR-p53 | 0.819 |
Similar covalent drugs
No similar covalent drugs found for this compound.