Compound information
- Natural Products
- ZC2138588
- Molecular Formula
- C14H18F3N3OS
- Molecular Weight
- 333.112267856 g/mol
- Structure
-
- IUPAC Name
- 4-(methylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C14H18F3N3OS/c1-18-10-6-8-20(9-7-10)13(21)19-11-2-4-12(5-3-11)22-14(15,16)17/h2-5,10,18H,6-9H2,1H3,(H,19,21)
- InChI Key
- DUDYBDQRYJTJEO-UHFFFAOYSA-N
- SMILES
- CNC1CCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1
- Source
- ZINC001875266104
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 44.37 Å2 | LogP | 3.334 |
| LogS | -3.08 | LogD | 3.398 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.913 |
| HIA | 0.956 | F20 % | 0.991 |
| F30 % | 0.906 | Caco-2 | -4.823 |
| MDCK | -5.054 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 41.02 |
| VD | 1.445 | Fu | 0.208 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.282 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.176 | CYP2C19 substrate | 0.915 |
| CYP2C8 substrate | 0.706 | CYP2C9 inhibitor | 0.066 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.121 | CL | 8.455 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.816 | Hepatotoxicity | 0.584 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.774 |
| FDAMDD | 0.88 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.248 | IGC50 | 2.803 |
| LC50FM | -0.195 | LC50DM | 0.875 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.382 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.025 | NR-Aromatase | 0.062 |
| NR-ER | 0.272 | NR-ER-LBD | 0.32 |
| NR-PPAR-gamma | 0.187 | SR-ARE | 0.077 |
| SR-ATAD5 | 0.413 | SR-HSE | 0.119 |
| SR-MMP | 0.059 | SR-p53 | 0.278 |
Similar covalent drugs
No similar covalent drugs found for this compound.