Compound information
- Natural Products
- ZC1700915
- Molecular Formula
- C19H23N3O3
- Molecular Weight
- 341.173941596 g/mol
- Structure
-
- IUPAC Name
- N,4-bis(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O3/c1-24-17-7-3-15(4-8-17)20-19(23)22-13-11-21(12-14-22)16-5-9-18(25-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,20,23)
- InChI Key
- SIXGPTCFNSBXEJ-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
- Source
- ZINC000000215834
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.04 Å2 | LogP | 3.209 |
| LogS | -4.549 | LogD | 3.106 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.721 | Pgp substrate | 0.893 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.572 | Caco-2 | -4.929 |
| MDCK | -4.905 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 89.742 |
| VD | 1.241 | Fu | 1.403 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.043 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.454 | CYP2B6 substrate | 0.57 |
| CYP2C19 inhibitor | 0.367 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.671 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.845 |
| CYP3A4 inhibitor | 0.491 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.718 | CL | 9.044 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.948 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.095 | Rat Oral Acute Toxicity | 0.521 |
| FDAMDD | 0.419 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.974 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.834 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.527 | IGC50 | 4.021 |
| LC50FM | -3.117 | LC50DM | -6.222 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.687 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.778 | NR-Aromatase | 0.06 |
| NR-ER | 0.766 | NR-ER-LBD | 0.451 |
| NR-PPAR-gamma | 0.274 | SR-ARE | 0.899 |
| SR-ATAD5 | 0.816 | SR-HSE | 0.1 |
| SR-MMP | 0.315 | SR-p53 | 0.697 |
Similar covalent drugs
No similar covalent drugs found for this compound.