Compound information
- Natural Products
- ZC1709842
- Molecular Formula
- C18H21N3O2
- Molecular Weight
- 311.163376912 g/mol
- Structure
-
- IUPAC Name
- 4-(3-methoxyphenyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O2/c1-23-17-9-5-8-16(14-17)20-10-12-21(13-11-20)18(22)19-15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,19,22)
- InChI Key
- AYRVAWJAEPERNV-UHFFFAOYSA-N
- SMILES
- COc1cccc(N2CCN(C(=O)Nc3ccccc3)CC2)c1
- Source
- ZINC000000462819
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 | 3.207 |
| LogS | -4.195 | LogD | 3.283 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.685 | Pgp substrate | 0.623 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.879 | Caco-2 | -4.815 |
| MDCK | -4.949 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.132 | PPB | 96.07 |
| VD | 0.843 | Fu | 1.562 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.441 | CYP1A2 substrate | 0.766 |
| CYP2A6 substrate | 0.471 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.949 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.733 | CYP2C9 inhibitor | 0.438 |
| CYP2C9 substrate | 0.209 | CYP2D6 inhibitor | 0.521 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.936 |
| CYP3A4 inhibitor | 0.463 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.89 | CL | 7.283 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.978 | Hepatotoxicity | 0.945 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.365 |
| FDAMDD | 0.408 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.923 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.076 | Respiratory Toxicity | 0.827 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.219 | IGC50 | 3.892 |
| LC50FM | 1.741 | LC50DM | -4.231 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.429 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.82 | NR-Aromatase | 0.029 |
| NR-ER | 0.698 | NR-ER-LBD | 0.35 |
| NR-PPAR-gamma | 0.256 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.692 | SR-HSE | 0.109 |
| SR-MMP | 0.157 | SR-p53 | 0.172 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.