Compound information
- Natural Products
- ZC1355362
- Molecular Formula
- C20H23N3O4
- Molecular Weight
- 369.168856216 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate
- InChI
- InChI=1S/C20H23N3O4/c1-26-18-9-7-17(8-10-18)22-11-13-23(14-12-22)20(25)21-16-5-3-15(4-6-16)19(24)27-2/h3-10H,11-14H2,1-2H3,(H,21,25)
- InChI Key
- SCMRZKZYSGICHT-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(NC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
- Source
- ZINC000048008857
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.11 Å2 | LogP | 3.316 |
| LogS | -4.847 | LogD | 3.533 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.886 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.307 | Caco-2 | -5.033 |
| MDCK | -4.816 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 91.49 |
| VD | 0.907 | Fu | 1.649 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.614 |
| CYP2A6 substrate | 0.422 | CYP2B6 substrate | 0.615 |
| CYP2C19 inhibitor | 0.553 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.735 |
| CYP2C9 substrate | 0.873 | CYP2D6 inhibitor | 0.324 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.42 |
| CYP3A4 inhibitor | 0.349 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.844 | CL | 7.602 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.873 | Hepatotoxicity | 0.293 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.461 |
| FDAMDD | 0.528 | Skin Sensitization | 0.903 |
| Carcinogenicity | 0.418 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.024 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.186 | IGC50 | 3.81 |
| LC50FM | -4.114 | LC50DM | -8.033 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.701 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.75 | NR-Aromatase | 0.033 |
| NR-ER | 0.817 | NR-ER-LBD | 0.538 |
| NR-PPAR-gamma | 0.317 | SR-ARE | 0.858 |
| SR-ATAD5 | 0.834 | SR-HSE | 0.102 |
| SR-MMP | 0.224 | SR-p53 | 0.674 |
Similar covalent drugs
No similar covalent drugs found for this compound.