Compound information
- Natural Products
- ZC62607
- Molecular Formula
- C9H11N3O3
- Molecular Weight
- 209.080041212 g/mol
- Structure
-
- IUPAC Name
- [(E)-(4-hydroxy-3-methoxy-phenyl)methyleneamino]urea
- InChI
- InChI=1S/C9H11N3O3/c1-15-8-4-6(2-3-7(8)13)5-11-12-9(10)14/h2-5,13H,1H3,(H3,10,12,14)/b11-5+
- InChI Key
- LNACHOJLTKNOHU-VZUCSPMQSA-N
- SMILES
- COc1cc(/C=N/NC(N)=O)ccc1O
- Source
- ZINC000000295985
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 96.94 Å2 | LogP | 1.328 |
| LogS | -2.769 | LogD | 0.701 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.007 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.949 | Caco-2 | -5.14 |
| MDCK | -4.927 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 84.498 |
| VD | 0.559 | Fu | 0.828 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.743 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.012 | CYP2C19 substrate | 0.642 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.917 | CYP2D6 inhibitor | 0.102 |
| CYP2D6 substrate | 0.556 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.47 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.86 | CL | 7.423 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.333 |
| Mutagenicity | 0.822 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.121 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.593 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.21 | Respiratory Toxicity | 0.069 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.185 | IGC50 | 3.237 |
| LC50FM | 3.484 | LC50DM | 4.853 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.032 | NR-Aromatase | 0.026 |
| NR-ER | 0.326 | NR-ER-LBD | 0.447 |
| NR-PPAR-gamma | 0.39 | SR-ARE | 0.33 |
| SR-ATAD5 | 0.457 | SR-HSE | 0.084 |
| SR-MMP | 0.005 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.