Compound information
- Natural Products
- ZC2702822
- Molecular Formula
- C21H22F3N3O2
- Molecular Weight
- 405.166411604 g/mol
- Structure
-
- IUPAC Name
- N-(3-acetylphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C21H22F3N3O2/c1-15(28)17-3-2-4-19(13-17)25-20(29)27-11-9-26(10-12-27)14-16-5-7-18(8-6-16)21(22,23)24/h2-8,13H,9-12,14H2,1H3,(H,25,29)
- InChI Key
- GQQZDZAKFJXNSI-UHFFFAOYSA-N
- SMILES
- CC(=O)c1cccc(NC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
- Source
- ZINC000020543376
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 3.361 |
| LogS | -3.796 | LogD | 3.872 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.984 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.974 | Caco-2 | -4.635 |
| MDCK | -4.739 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.544 | PPB | 88.399 |
| VD | 1.818 | Fu | 1.528 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.694 | CYP1A2 substrate | 0.766 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.894 | CYP2C19 substrate | 0.884 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.718 |
| CYP2C9 substrate | 0.324 | CYP2D6 inhibitor | 0.878 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.68 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.146 | CL | 6.995 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.994 | Hepatotoxicity | 0.279 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.737 |
| FDAMDD | 0.756 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.868 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.334 | IGC50 | 3.777 |
| LC50FM | -0.234 | LC50DM | -0.15 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.492 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.604 | NR-Aromatase | 0.027 |
| NR-ER | 0.328 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.193 | SR-ARE | 0.841 |
| SR-ATAD5 | 0.382 | SR-HSE | 0.085 |
| SR-MMP | 0.036 | SR-p53 | 0.236 |
Similar covalent drugs
No similar covalent drugs found for this compound.