Compound information
- Natural Products
- ZC2225626
- Molecular Formula
- C18H19ClN4O4
- Molecular Weight
- 390.109482768 g/mol
- Structure
-
- IUPAC Name
- N-(4-chloro-3-nitro-phenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19ClN4O4/c1-27-17-5-3-2-4-15(17)21-8-10-22(11-9-21)18(24)20-13-6-7-14(19)16(12-13)23(25)26/h2-7,12H,8-11H2,1H3,(H,20,24)
- InChI Key
- BWKJABILNHJQLM-UHFFFAOYSA-N
- SMILES
- COc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
- Source
- ZINC000002380612
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.95 Å2 | LogP | 3.657 |
| LogS | -5.266 | LogD | 3.372 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.315 | Pgp substrate | 0.184 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.954 | Caco-2 | -4.723 |
| MDCK | -4.642 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.04 | PPB | 98.679 |
| VD | 1.074 | Fu | 1.521 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.179 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.742 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.85 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.816 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.789 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.952 |
| CYP3A4 inhibitor | 0.673 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.631 | CL | 5.003 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.943 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.571 | Rat Oral Acute Toxicity | 0.533 |
| FDAMDD | 0.574 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.847 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.776 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.324 | IGC50 | 3.708 |
| LC50FM | 3.332 | LC50DM | -2.868 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.689 | NR-AR-LBD | 0.298 |
| NR-AhR | 0.887 | NR-Aromatase | 0.1 |
| NR-ER | 0.552 | NR-ER-LBD | 0.521 |
| NR-PPAR-gamma | 0.243 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.697 | SR-HSE | 0.14 |
| SR-MMP | 0.844 | SR-p53 | 0.752 |
Similar covalent drugs
No similar covalent drugs found for this compound.