Compound information
- Natural Products
- ZC1710439
- Molecular Formula
- C18H21N3O2
- Molecular Weight
- 311.163376912 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methoxyphenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O2/c1-23-17-10-6-5-9-16(17)20-11-13-21(14-12-20)18(22)19-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,19,22)
- InChI Key
- RKICLXOELLJORP-UHFFFAOYSA-N
- SMILES
- COc1ccccc1N1CCN(C(=O)Nc2ccccc2)CC1
- Source
- ZINC000000207061
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 | 3.22 |
| LogS | -4.08 | LogD | 3.095 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.398 | Pgp substrate | 0.787 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.89 | Caco-2 | -4.674 |
| MDCK | -4.836 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.061 | PPB | 94.764 |
| VD | 0.801 | Fu | 1.413 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.595 | CYP1A2 substrate | 0.669 |
| CYP2A6 substrate | 0.632 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.889 | CYP2C19 substrate | 0.668 |
| CYP2C8 substrate | 0.663 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 0.74 | CYP2D6 inhibitor | 0.162 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.937 |
| CYP3A4 inhibitor | 0.218 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.81 | CL | 7.548 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.959 | Hepatotoxicity | 0.904 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.431 |
| FDAMDD | 0.206 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.836 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.056 | Respiratory Toxicity | 0.797 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.029 | IGC50 | 3.73 |
| LC50FM | 2.503 | LC50DM | -4.246 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.432 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.807 | NR-Aromatase | 0.036 |
| NR-ER | 0.57 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.26 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.585 | SR-HSE | 0.119 |
| SR-MMP | 0.237 | SR-p53 | 0.26 |
Similar covalent drugs
No similar covalent drugs found for this compound.