Compound information
- Natural Products
- ZC254835
- Molecular Formula
- C9H11N3O4
- Molecular Weight
- 225.074955832 g/mol
- Structure
-
- IUPAC Name
- 1-(methoxymethyl)-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C9H11N3O4/c1-16-6-10-9(13)11-7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3,(H2,10,11,13)
- InChI Key
- FSZRZTPUVZJNTQ-UHFFFAOYSA-N
- SMILES
- COCNC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000005664153
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.5 Å2 | LogP | 1.127 |
| LogS | -2.696 | LogD | 1.635 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.238 |
| HIA | 0.97 | F20 % | 0.987 |
| F30 % | 0.595 | Caco-2 | -4.762 |
| MDCK | -4.875 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.791 | PPB | 56.608 |
| VD | 0.57 | Fu | 0.232 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.904 | CYP1A2 substrate | 0.811 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.271 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.79 | CYP2C9 inhibitor | 0.107 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.302 | CL | 7.771 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.089 | Rat Oral Acute Toxicity | 0.15 |
| FDAMDD | 0.128 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.715 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.793 | Respiratory Toxicity | 0.629 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.343 | IGC50 | 2.45 |
| LC50FM | 2.919 | LC50DM | 3.719 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.494 | NR-Aromatase | 0.032 |
| NR-ER | 0.306 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.248 | SR-ARE | 0.146 |
| SR-ATAD5 | 0.405 | SR-HSE | 0.064 |
| SR-MMP | 0.151 | SR-p53 | 0.072 |
Similar covalent drugs
No similar covalent drugs found for this compound.