Compound information
- Natural Products
- ZC2620504
- Molecular Formula
- C19H20F3N3O2
- Molecular Weight
- 379.15076154 g/mol
- Structure
-
- IUPAC Name
- 4-(m-tolyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20F3N3O2/c1-14-3-2-4-16(13-14)24-9-11-25(12-10-24)18(26)23-15-5-7-17(8-6-15)27-19(20,21)22/h2-8,13H,9-12H2,1H3,(H,23,26)
- InChI Key
- ANBRZIIXCMGPLE-UHFFFAOYSA-N
- SMILES
- Cc1cccc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1
- Source
- ZINC000040097066
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.725 |
| LogS | -5.835 | LogD | 4.35 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.791 | Pgp substrate | 0.965 |
| HIA | 0.973 | F20 % | 0.99 |
| F30 % | 0.975 | Caco-2 | -4.88 |
| MDCK | -4.996 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 98.577 |
| VD | 1.194 | Fu | 2.213 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.046 | CYP1A2 substrate | 0.798 |
| CYP2A6 substrate | 0.673 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.967 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.42 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.114 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.995 |
| CYP3A4 inhibitor | 0.32 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.377 | CL | 7.851 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.102 |
| FDAMDD | 0.728 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.675 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.311 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.525 | IGC50 | 4.294 |
| LC50FM | 0.93 | LC50DM | -2.248 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.56 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.816 | NR-Aromatase | 0.605 |
| NR-ER | 0.696 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.62 | SR-HSE | 0.12 |
| SR-MMP | 0.209 | SR-p53 | 0.683 |
Similar covalent drugs
No similar covalent drugs found for this compound.