Compound information
- Natural Products
- ZC2152885
- Molecular Formula
- C19H22N4O3
- Molecular Weight
- 354.169190564 g/mol
- Structure
-
- IUPAC Name
- 4-(2,3-dimethylphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22N4O3/c1-14-4-3-5-18(15(14)2)21-10-12-22(13-11-21)19(24)20-16-6-8-17(9-7-16)23(25)26/h3-9H,10-13H2,1-2H3,(H,20,24)
- InChI Key
- PQWIVRFDMPRXRB-UHFFFAOYSA-N
- SMILES
- Cc1cccc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1C
- Source
- ZINC000005041807
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.72 Å2 | LogP | 3.869 |
| LogS | -5.58 | LogD | 3.773 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.961 | Pgp substrate | 0.956 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -5.029 |
| MDCK | -4.842 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 99.344 |
| VD | 0.601 | Fu | 1.562 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.824 |
| CYP2A6 substrate | 0.784 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.776 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.892 | CYP2C9 inhibitor | 0.623 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.488 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.95 |
| CYP3A4 inhibitor | 0.281 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.483 | CL | 2.563 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.867 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.28 | Rat Oral Acute Toxicity | 0.59 |
| FDAMDD | 0.433 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.977 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.098 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.439 | IGC50 | 4.051 |
| LC50FM | 3.484 | LC50DM | -2.468 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.612 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.881 | NR-Aromatase | 0.14 |
| NR-ER | 0.579 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.26 | SR-ARE | 0.85 |
| SR-ATAD5 | 0.619 | SR-HSE | 0.123 |
| SR-MMP | 0.717 | SR-p53 | 0.612 |
Similar covalent drugs
No similar covalent drugs found for this compound.