Compound information
- Natural Products
- ZC2611393
- Molecular Formula
- C20H22F3N3O2
- Molecular Weight
- 393.166411604 g/mol
- Structure
-
- IUPAC Name
- N-(3-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H22F3N3O2/c1-28-18-4-2-3-17(13-18)24-19(27)26-11-9-25(10-12-26)14-15-5-7-16(8-6-15)20(21,22)23/h2-8,13H,9-12,14H2,1H3,(H,24,27)
- InChI Key
- OVXSRKCRQGKJBW-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
- Source
- ZINC000020543330
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.755 |
| LogS | -4.121 | LogD | 4.194 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.96 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.798 |
| MDCK | -4.798 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.578 | PPB | 94.8 |
| VD | 2.055 | Fu | 1.712 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.703 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.747 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.961 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.815 | CYP2C9 inhibitor | 0.582 |
| CYP2C9 substrate | 0.599 | CYP2D6 inhibitor | 0.941 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.812 |
| CYP3A4 inhibitor | 0.376 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.144 | CL | 10.548 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.998 | Hepatotoxicity | 0.593 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.744 |
| FDAMDD | 0.868 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.867 | IGC50 | 3.769 |
| LC50FM | 0.879 | LC50DM | 0.979 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.527 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.643 | NR-Aromatase | 0.078 |
| NR-ER | 0.348 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.168 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.377 | SR-HSE | 0.092 |
| SR-MMP | 0.044 | SR-p53 | 0.185 |
Similar covalent drugs
No similar covalent drugs found for this compound.