Compound information
- Natural Products
- ZC1700972
- Molecular Formula
- C19H23N3O2
- Molecular Weight
- 325.179026976 g/mol
- Structure
-
- IUPAC Name
- 4-(4-methoxyphenyl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O2/c1-15-5-3-4-6-18(15)20-19(23)22-13-11-21(12-14-22)16-7-9-17(24-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,20,23)
- InChI Key
- MDZLIUSYWRUMLA-UHFFFAOYSA-N
- SMILES
- COc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1
- Source
- ZINC000006703827
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 | 44.81 Å2 | LogP | 3.384 |
| LogS | -4.442 | LogD | 3.158 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.901 | Pgp substrate | 0.817 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.861 | Caco-2 | -4.773 |
| MDCK | -4.846 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 97.217 |
| VD | 0.976 | Fu | 1.558 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.093 | CYP1A2 substrate | 0.727 |
| CYP2A6 substrate | 0.547 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.429 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.547 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.877 |
| CYP3A4 inhibitor | 0.627 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.714 | CL | 6.575 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.633 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.583 |
| FDAMDD | 0.286 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.951 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.63 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.138 | IGC50 | 3.848 |
| LC50FM | 0.668 | LC50DM | -5.236 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.515 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.796 | NR-Aromatase | 0.04 |
| NR-ER | 0.693 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.261 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.749 | SR-HSE | 0.104 |
| SR-MMP | 0.132 | SR-p53 | 0.491 |
Similar covalent drugs
No similar covalent drugs found for this compound.