Compound information
- Natural Products
- ZC2140252
- Molecular Formula
- C15H18F3N3OS
- Molecular Weight
- 345.112267856 g/mol
- Structure
-
- IUPAC Name
- 4-cyclopropyl-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C15H18F3N3OS/c16-15(17,18)23-13-5-1-11(2-6-13)19-14(22)21-9-7-20(8-10-21)12-3-4-12/h1-2,5-6,12H,3-4,7-10H2,(H,19,22)
- InChI Key
- IQZXXEOGQUJPCB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(C2CC2)CC1
- Source
- ZINC001322121181
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.604 |
| LogS | -3.236 | LogD | 3.794 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.157 | Pgp substrate | 0.954 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.958 | Caco-2 | -4.7 |
| MDCK | -4.917 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.828 | PPB | 72.681 |
| VD | 1.342 | Fu | 0.532 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.203 | CYP1A2 substrate | 0.525 |
| CYP2A6 substrate | 0.601 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.482 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.295 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.415 |
| CYP2D6 substrate | 0.945 | CYP2E1 substrate | 0.752 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.111 | CL | 6.439 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.935 | Hepatotoxicity | 0.196 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.652 |
| FDAMDD | 0.877 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.279 | Eye Corrosion | 0.039 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.328 | IGC50 | 2.735 |
| LC50FM | -6.381 | LC50DM | -2.594 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.522 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.41 | NR-Aromatase | 0.019 |
| NR-ER | 0.258 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.134 | SR-ARE | 0.276 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.134 |
| SR-MMP | 0.021 | SR-p53 | 0.232 |
Similar covalent drugs
No similar covalent drugs found for this compound.