Compound information
- Natural Products
- ZC2284554
- Molecular Formula
- C17H18F3N3O2S
- Molecular Weight
- 385.107182476 g/mol
- Structure
-
- IUPAC Name
- 4-(3-thienylmethyl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C17H18F3N3O2S/c18-17(19,20)25-15-4-2-1-3-14(15)21-16(24)23-8-6-22(7-9-23)11-13-5-10-26-12-13/h1-5,10,12H,6-9,11H2,(H,21,24)
- InChI Key
- ZCALXFRUXOBOCI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1OC(F)(F)F)N1CCN(Cc2ccsc2)CC1
- Source
- ZINC000040104280
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.989 |
| LogS | -4.221 | LogD | 4.142 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.075 | Pgp substrate | 0.991 |
| HIA | 0.913 | F20 % | 0.865 |
| F30 % | 0.962 | Caco-2 | -4.939 |
| MDCK | -4.649 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.873 | PPB | 96.134 |
| VD | 1.956 | Fu | 1.85 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.807 | CYP2B6 substrate | 0.786 |
| CYP2C19 inhibitor | 0.893 | CYP2C19 substrate | 0.934 |
| CYP2C8 substrate | 0.789 | CYP2C9 inhibitor | 0.877 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.914 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.331 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.302 | CL | 9.667 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.674 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.832 |
| FDAMDD | 0.74 | Skin Sensitization | 0.94 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.891 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.745 | IGC50 | 3.428 |
| LC50FM | 3.284 | LC50DM | 0.321 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.489 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.742 | NR-Aromatase | 0.051 |
| NR-ER | 0.325 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.173 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.166 |
| SR-MMP | 0.015 | SR-p53 | 0.166 |
Similar covalent drugs
No similar covalent drugs found for this compound.