Compound information
- Natural Products
- ZC2076336
- Molecular Formula
- C17H19N3O3
- Molecular Weight
- 313.142641468 g/mol
- Structure
-
- IUPAC Name
- 1-benzyl-1-ethyl-3-(2-methyl-4-nitro-phenyl)urea
- InChI
- InChI=1S/C17H19N3O3/c1-3-19(12-14-7-5-4-6-8-14)17(21)18-16-10-9-15(20(22)23)11-13(16)2/h4-11H,3,12H2,1-2H3,(H,18,21)
- InChI Key
- STXDSSYXMURMSC-UHFFFAOYSA-N
- SMILES
- CCN(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C
- Source
- ZINC000017052388
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.48 Å2 | LogP | 3.51 |
| LogS | -5.069 | LogD | 3.594 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.016 |
| HIA | 0.969 | F20 % | 0.969 |
| F30 % | 0.828 | Caco-2 | -4.531 |
| MDCK | -4.958 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.375 | PPB | 100.554 |
| VD | 0.662 | Fu | 1.447 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.831 | CYP1A2 substrate | 0.833 |
| CYP2A6 substrate | 0.927 | CYP2B6 substrate | 0.83 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.955 |
| CYP2C8 substrate | 0.918 | CYP2C9 inhibitor | 0.887 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.889 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.886 |
| CYP3A4 inhibitor | 0.128 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.644 | CL | 6.638 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.059 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.192 | Rat Oral Acute Toxicity | 0.134 |
| FDAMDD | 0.16 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.346 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.129 | Respiratory Toxicity | 0.887 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.992 | IGC50 | 3.942 |
| LC50FM | 4.72 | LC50DM | 4.209 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.302 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.832 | NR-Aromatase | 0.295 |
| NR-ER | 0.553 | NR-ER-LBD | 0.486 |
| NR-PPAR-gamma | 0.438 | SR-ARE | 0.748 |
| SR-ATAD5 | 0.52 | SR-HSE | 0.16 |
| SR-MMP | 0.896 | SR-p53 | 0.248 |
Similar covalent drugs
No similar covalent drugs found for this compound.