Compound information
- Natural Products
- ZC180545
- Molecular Formula
- C8H10N2O2
- Molecular Weight
- 166.07422756 g/mol
- Structure
-
- IUPAC Name
- (4-methoxyphenyl)urea
- InChI
- InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
- InChI Key
- PGUKYDVWVXRPKK-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(N)=O)cc1
- Source
- ZINC000000174337
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.35 Å2 | LogP | 0.839 |
| LogS | -1.839 | LogD | 1.143 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.161 | Pgp substrate | 0.015 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.925 | Caco-2 | -4.623 |
| MDCK | -4.725 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 62.789 |
| VD | 0.825 | Fu | 0.365 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.508 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.766 | CYP2B6 substrate | 0.461 |
| CYP2C19 inhibitor | 0.209 | CYP2C19 substrate | 0.733 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.819 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.737 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.249 | CL | 10.778 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.452 |
| Mutagenicity | 0.256 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.118 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.75 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.425 | Respiratory Toxicity | 0.078 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.372 | IGC50 | 2.439 |
| LC50FM | 2.792 | LC50DM | 4.567 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.138 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.056 | NR-Aromatase | 0.029 |
| NR-ER | 0.455 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.282 | SR-ARE | 0.21 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.061 |
| SR-MMP | 0.038 | SR-p53 | 0.11 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.