Compound information
- Natural Products
- ZC1868422
- Molecular Formula
- C16H18F3N3O2S
- Molecular Weight
- 373.107182476 g/mol
- Structure
-
- IUPAC Name
- 4-(cyclopropanecarbonyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C16H18F3N3O2S/c17-16(18,19)25-13-5-3-12(4-6-13)20-15(24)22-9-7-21(8-10-22)14(23)11-1-2-11/h3-6,11H,1-2,7-10H2,(H,20,24)
- InChI Key
- XRBJSPFFEUZIKM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(C(=O)C2CC2)CC1
- Source
- ZINC000057831731
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 3.274 |
| LogS | -3.242 | LogD | 3.403 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.993 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.871 | Caco-2 | -4.511 |
| MDCK | -4.749 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.035 | PPB | 73.459 |
| VD | 0.781 | Fu | 1.047 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.534 |
| CYP2A6 substrate | 0.518 | CYP2B6 substrate | 0.635 |
| CYP2C19 inhibitor | 0.429 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.552 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.79 | CYP2E1 substrate | 0.884 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.252 | CL | 4.042 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.964 | Hepatotoxicity | 0.476 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.484 |
| FDAMDD | 0.824 | Skin Sensitization | 0.967 |
| Carcinogenicity | 0.893 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.886 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.646 | IGC50 | 2.56 |
| LC50FM | -10.368 | LC50DM | -3.568 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.419 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.605 | NR-Aromatase | 0.049 |
| NR-ER | 0.371 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.259 | SR-ARE | 0.766 |
| SR-ATAD5 | 0.4 | SR-HSE | 0.237 |
| SR-MMP | 0.018 | SR-p53 | 0.664 |
Similar covalent drugs
No similar covalent drugs found for this compound.