Compound information
- Natural Products
- ZC735941
- Molecular Formula
- C11H15N3O3
- Molecular Weight
- 237.11134134 g/mol
- Structure
-
- IUPAC Name
- 1,1-diethyl-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C11H15N3O3/c1-3-13(4-2)11(15)12-9-5-7-10(8-6-9)14(16)17/h5-8H,3-4H2,1-2H3,(H,12,15)
- InChI Key
- INAOWOSITURWKE-UHFFFAOYSA-N
- SMILES
- CCN(CC)C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000004776715
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.48 Å2 | LogP | 2.356 |
| LogS | -3.443 | LogD | 2.239 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.091 |
| HIA | 0.97 | F20 % | 0.991 |
| F30 % | 0.91 | Caco-2 | -4.697 |
| MDCK | -4.807 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.824 | PPB | 85.428 |
| VD | 0.646 | Fu | 0.472 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.217 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.929 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.382 | CYP2C19 substrate | 0.89 |
| CYP2C8 substrate | 0.853 | CYP2C9 inhibitor | 0.039 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.963 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.611 | CL | 8.72 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.353 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.502 | Rat Oral Acute Toxicity | 0.13 |
| FDAMDD | 0.214 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.817 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.833 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.748 | IGC50 | 3.109 |
| LC50FM | 3.719 | LC50DM | 4.007 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.267 |
| NR-AhR | 0.911 | NR-Aromatase | 0.245 |
| NR-ER | 0.412 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.331 | SR-ARE | 0.418 |
| SR-ATAD5 | 0.494 | SR-HSE | 0.11 |
| SR-MMP | 0.811 | SR-p53 | 0.245 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.