Compound information
- Natural Products
- ZC2161786
- Molecular Formula
- C16H18N2O3
- Molecular Weight
- 286.131742436 g/mol
- Structure
-
- IUPAC Name
- 1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)urea
- InChI
- InChI=1S/C16H18N2O3/c1-3-21-15-10-6-13(7-11-15)18-16(19)17-12-4-8-14(20-2)9-5-12/h4-11H,3H2,1-2H3,(H2,17,18,19)
- InChI Key
- FXYHIYPYDBTYNN-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1
- Source
- ZINC000000439344
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 59.59 Å2 | LogP | 3.601 |
| LogS | -4.946 | LogD | 3.594 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.169 | Pgp substrate | 0.786 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.247 | Caco-2 | -4.638 |
| MDCK | -4.569 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.195 | PPB | 75.976 |
| VD | 0.88 | Fu | 1.526 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.962 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.463 |
| CYP2C19 inhibitor | 0.825 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.865 | CYP2C9 inhibitor | 0.27 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.163 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.845 |
| CYP3A4 inhibitor | 0.09 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.545 | CL | 12.567 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.055 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.206 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.913 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.06 | Respiratory Toxicity | 0.548 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.276 | IGC50 | 3.66 |
| LC50FM | 4.738 | LC50DM | 5.512 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.437 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.901 | NR-Aromatase | 0.145 |
| NR-ER | 0.841 | NR-ER-LBD | 0.49 |
| NR-PPAR-gamma | 0.483 | SR-ARE | 0.849 |
| SR-ATAD5 | 0.661 | SR-HSE | 0.08 |
| SR-MMP | 0.917 | SR-p53 | 0.803 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.