Compound information
- Natural Products
- ZC2083570
- Molecular Formula
- C12H13F3N2OS
- Molecular Weight
- 290.070068696 g/mol
- Structure
-
- IUPAC Name
- N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C12H13F3N2OS/c13-12(14,15)19-10-5-3-9(4-6-10)16-11(18)17-7-1-2-8-17/h3-6H,1-2,7-8H2,(H,16,18)
- InChI Key
- TYGLYFWSLHQFBJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCCC1
- Source
- ZINC000048488742
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.899 |
| LogS | -3.417 | LogD | 3.619 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.315 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.793 | Caco-2 | -4.606 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.728 | PPB | 73.401 |
| VD | 1.322 | Fu | 0.828 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.8 | CYP2C19 substrate | 0.927 |
| CYP2C8 substrate | 0.735 | CYP2C9 inhibitor | 0.65 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.998 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.291 | CL | 8.612 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.997 | Hepatotoxicity | 0.94 |
| Mutagenicity | 0.24 | Rat Oral Acute Toxicity | 0.063 |
| FDAMDD | 0.466 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.075 | Eye Corrosion | 0.036 |
| Eye Irritation | 0.12 | Respiratory Toxicity | 0.962 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.013 | IGC50 | 3.599 |
| LC50FM | 4.741 | LC50DM | 6.401 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.327 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.788 | NR-Aromatase | 0.392 |
| NR-ER | 0.423 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.484 | SR-ARE | 0.732 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.224 |
| SR-MMP | 0.611 | SR-p53 | 0.785 |
Similar covalent drugs
No similar covalent drugs found for this compound.