Compound information
- Natural Products
- ZC540647
- Molecular Formula
- C13H14ClF3N2O4S
- Molecular Weight
- 386.031490268 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-morpholinosulfonyl-4-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C13H14ClF3N2O4S/c14-8-12(20)18-9-1-2-10(13(15,16)17)11(7-9)24(21,22)19-3-5-23-6-4-19/h1-2,7H,3-6,8H2,(H,18,20)
- InChI Key
- XVPZEJHHJYHMIV-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(C(F)(F)F)c(S(=O)(=O)N2CCOCC2)c1
- Source
- ZINC001857619545
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 11 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.917 |
| LogS | -3.187 | LogD | 2.225 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.058 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.952 | Caco-2 | -5.018 |
| MDCK | -4.654 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.756 | PPB | 98.221 |
| VD | 1.803 | Fu | 1.573 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.897 | CYP1A2 substrate | 0.639 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.532 |
| CYP2C19 inhibitor | 0.953 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.509 | CYP2C9 inhibitor | 0.2 |
| CYP2C9 substrate | 0.383 | CYP2D6 inhibitor | 0.321 |
| CYP2D6 substrate | 0.486 | CYP2E1 substrate | 0.275 |
| CYP3A4 inhibitor | 0.144 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.169 | CL | 8.425 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.336 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.491 | Rat Oral Acute Toxicity | 0.491 |
| FDAMDD | 0.566 | Skin Sensitization | 0.894 |
| Carcinogenicity | 0.773 | Eye Corrosion | 0.917 |
| Eye Irritation | 0.036 | Respiratory Toxicity | 0.935 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.88 | IGC50 | 3.97 |
| LC50FM | 2.416 | LC50DM | 3.961 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.09 | NR-AR-LBD | 0.449 |
| NR-AhR | 0.141 | NR-Aromatase | 0.912 |
| NR-ER | 0.435 | NR-ER-LBD | 0.575 |
| NR-PPAR-gamma | 0.913 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.627 | SR-HSE | 0.742 |
| SR-MMP | 0.475 | SR-p53 | 0.856 |
Similar covalent drugs
No similar covalent drugs found for this compound.