Compound information
- Natural Products
- ZC1709206
- Molecular Formula
- C19H21N3O2
- Molecular Weight
- 323.163376912 g/mol
- Structure
-
- IUPAC Name
- 4-(4-acetylphenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21N3O2/c1-15(23)16-7-9-18(10-8-16)21-11-13-22(14-12-21)19(24)20-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,20,24)
- InChI Key
- ZWCUMCNRZRTOFV-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000002736186
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 2.54 |
| LogS | -3.692 | LogD | 3.06 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.859 | Pgp substrate | 0.693 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.941 | Caco-2 | -4.602 |
| MDCK | -4.766 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 92.266 |
| VD | 0.714 | Fu | 1.623 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.646 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.489 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.651 |
| CYP2C9 substrate | 0.286 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.753 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.894 | CL | 2.363 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.364 | Hepatotoxicity | 0.352 |
| Mutagenicity | 0.295 | Rat Oral Acute Toxicity | 0.624 |
| FDAMDD | 0.43 | Skin Sensitization | 0.934 |
| Carcinogenicity | 0.656 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.216 | Respiratory Toxicity | 0.184 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.133 | IGC50 | 3.426 |
| LC50FM | -1.286 | LC50DM | -4.893 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.499 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.785 | NR-Aromatase | 0.024 |
| NR-ER | 0.749 | NR-ER-LBD | 0.484 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.869 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.118 |
| SR-MMP | 0.181 | SR-p53 | 0.566 |
Similar covalent drugs
No similar covalent drugs found for this compound.