Compound information
- Natural Products
- ZC272898
- Molecular Formula
- C11H13N3O4
- Molecular Weight
- 251.090605896 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)morpholine-4-carboxamide
- InChI
- InChI=1S/C11H13N3O4/c15-11(13-5-7-18-8-6-13)12-9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2,(H,12,15)
- InChI Key
- NBIPSUSFQGFVLH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1
- Source
- ZINC000004156173
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.71 Å2 | LogP | 1.332 |
| LogS | -2.538 | LogD | 1.662 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.063 |
| HIA | 0.969 | F20 % | 0.98 |
| F30 % | 0.323 | Caco-2 | -4.703 |
| MDCK | -5.185 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.644 | PPB | 72.092 |
| VD | 0.851 | Fu | 0.472 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.122 | CYP1A2 substrate | 0.696 |
| CYP2A6 substrate | 0.784 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.114 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.737 | CYP2C9 inhibitor | 0.051 |
| CYP2C9 substrate | 0.086 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.854 | CYP2E1 substrate | 0.883 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.227 | CL | 6.249 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.059 | Hepatotoxicity | 0.87 |
| Mutagenicity | 0.815 | Rat Oral Acute Toxicity | 0.311 |
| FDAMDD | 0.159 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.959 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.599 | Respiratory Toxicity | 0.181 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.34 | IGC50 | 2.558 |
| LC50FM | 2.571 | LC50DM | 1.189 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.231 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.885 | NR-Aromatase | 0.047 |
| NR-ER | 0.551 | NR-ER-LBD | 0.419 |
| NR-PPAR-gamma | 0.217 | SR-ARE | 0.827 |
| SR-ATAD5 | 0.58 | SR-HSE | 0.124 |
| SR-MMP | 0.293 | SR-p53 | 0.582 |
Similar covalent drugs
No similar covalent drugs found for this compound.