Compound information
- Natural Products
- ZC1140457
- Molecular Formula
- C15H15N3O4
- Molecular Weight
- 301.10625596 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C15H15N3O4/c1-22-14-8-2-11(3-9-14)10-16-15(19)17-12-4-6-13(7-5-12)18(20)21/h2-9H,10H2,1H3,(H2,16,17,19)
- InChI Key
- WGKRSAYSEQRTLR-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
- Source
- ZINC000004978612
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.5 Å2 | LogP | 2.8 |
| LogS | -4.926 | LogD | 3.215 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.091 | Pgp substrate | 0.78 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.243 | Caco-2 | -4.824 |
| MDCK | -4.883 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.131 | PPB | 97.453 |
| VD | 0.382 | Fu | 1.425 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.712 | CYP1A2 substrate | 0.843 |
| CYP2A6 substrate | 0.757 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.82 | CYP2C19 substrate | 0.943 |
| CYP2C8 substrate | 0.937 | CYP2C9 inhibitor | 0.601 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.549 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.861 |
| CYP3A4 inhibitor | 0.657 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.329 | CL | 7.857 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.11 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.227 | Rat Oral Acute Toxicity | 0.114 |
| FDAMDD | 0.311 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.887 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.174 | Respiratory Toxicity | 0.531 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.693 | IGC50 | 3.815 |
| LC50FM | 4.147 | LC50DM | 4.528 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.19 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.809 | NR-Aromatase | 0.051 |
| NR-ER | 0.634 | NR-ER-LBD | 0.439 |
| NR-PPAR-gamma | 0.362 | SR-ARE | 0.538 |
| SR-ATAD5 | 0.536 | SR-HSE | 0.078 |
| SR-MMP | 0.766 | SR-p53 | 0.479 |
Similar covalent drugs
No similar covalent drugs found for this compound.