Compound information
- Natural Products
- ZC2728350
- Molecular Formula
- C19H15F6N3O3S
- Molecular Weight
- 479.07383166 g/mol
- Structure
-
- IUPAC Name
- 1-[3-(trifluoromethyl)-2-pyridyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
- InChI
- InChI=1S/C19H15F6N3O3S/c20-18(21,22)15-2-1-9-26-16(15)28-10-7-12(8-11-28)17(29)27-13-3-5-14(6-4-13)32(30,31)19(23,24)25/h1-7,9H,8,10-11H2,(H,27,29)
- InChI Key
- SDUAWRFBHRAFBM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1
- Source
- ZINC000013982375
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 13 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 79.37 Å2 | LogP | 3.995 |
| LogS | -5.172 | LogD | 3.439 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.109 | Pgp substrate | 0.02 |
| HIA | 0.973 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.896 |
| MDCK | -4.8 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.598 | PPB | 88.508 |
| VD | 1.289 | Fu | 1.97 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.387 |
| CYP2A6 substrate | 0.542 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.92 |
| CYP2C8 substrate | 0.552 | CYP2C9 inhibitor | 0.917 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.125 |
| CYP2D6 substrate | 0.935 | CYP2E1 substrate | 0.339 |
| CYP3A4 inhibitor | 0.799 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.199 | CL | 5.63 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.859 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.116 | Rat Oral Acute Toxicity | 0.275 |
| FDAMDD | 0.92 | Skin Sensitization | 0.754 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.903 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.575 | IGC50 | 4.197 |
| LC50FM | 0.755 | LC50DM | 0.544 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.132 | NR-AR-LBD | 0.345 |
| NR-AhR | 0.354 | NR-Aromatase | 0.886 |
| NR-ER | 0.627 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.795 | SR-ARE | 0.79 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.899 |
| SR-MMP | 0.817 | SR-p53 | 0.859 |
Similar covalent drugs
No similar covalent drugs found for this compound.