Compound information
- Natural Products
- ZC1663131
- Molecular Formula
- C18H21N3O2
- Molecular Weight
- 311.163376912 g/mol
- Structure
-
- IUPAC Name
- 4-(4-methoxyphenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O2/c1-23-17-9-7-16(8-10-17)20-11-13-21(14-12-20)18(22)19-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,19,22)
- InChI Key
- QHDOKQAIOOGUEU-UHFFFAOYSA-N
- SMILES
- COc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000000355745
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.139 |
| LogS | -4.267 | LogD | 3.149 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.694 | Pgp substrate | 0.484 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.77 | Caco-2 | -4.876 |
| MDCK | -4.866 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.042 | PPB | 93.261 |
| VD | 0.929 | Fu | 1.487 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.237 | CYP1A2 substrate | 0.708 |
| CYP2A6 substrate | 0.567 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.601 | CYP2C19 substrate | 0.753 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.659 |
| CYP2C9 substrate | 0.806 | CYP2D6 inhibitor | 0.103 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.92 |
| CYP3A4 inhibitor | 0.198 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.818 | CL | 7.515 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.971 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.439 |
| FDAMDD | 0.338 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.965 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.051 | Respiratory Toxicity | 0.784 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.185 | IGC50 | 3.947 |
| LC50FM | 0.311 | LC50DM | -5.705 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.562 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.816 | NR-Aromatase | 0.036 |
| NR-ER | 0.755 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.265 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.767 | SR-HSE | 0.109 |
| SR-MMP | 0.227 | SR-p53 | 0.54 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.