Compound information
- Natural Products
- ZC1777233
- Molecular Formula
- C19H23N3O2
- Molecular Weight
- 325.179026976 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methoxyphenyl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O2/c1-15-7-3-4-8-16(15)20-19(23)22-13-11-21(12-14-22)17-9-5-6-10-18(17)24-2/h3-10H,11-14H2,1-2H3,(H,20,23)
- InChI Key
- BOFNZCDBZWDUQL-UHFFFAOYSA-N
- SMILES
- COc1ccccc1N1CCN(C(=O)Nc2ccccc2C)CC1
- Source
- ZINC000002884657
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 | 3.442 |
| LogS | -4.222 | LogD | 3.122 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.749 | Pgp substrate | 0.922 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.912 | Caco-2 | -4.537 |
| MDCK | -4.941 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 96.226 |
| VD | 0.94 | Fu | 1.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.39 | CYP1A2 substrate | 0.696 |
| CYP2A6 substrate | 0.594 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.756 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.723 | CYP2C9 inhibitor | 0.876 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.057 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.888 |
| CYP3A4 inhibitor | 0.763 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.699 | CL | 6.944 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.83 | Hepatotoxicity | 0.834 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.56 |
| FDAMDD | 0.194 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.826 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.595 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.026 | IGC50 | 3.492 |
| LC50FM | 2.702 | LC50DM | -3.512 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.39 | NR-AR-LBD | 0.176 |
| NR-AhR | 0.776 | NR-Aromatase | 0.05 |
| NR-ER | 0.482 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.257 | SR-ARE | 0.83 |
| SR-ATAD5 | 0.543 | SR-HSE | 0.11 |
| SR-MMP | 0.133 | SR-p53 | 0.194 |
Similar covalent drugs
No similar covalent drugs found for this compound.