Compound information
- Natural Products
- ZC180454
- Molecular Formula
- C8H10N2O3
- Molecular Weight
- 182.06914218 g/mol
- Structure
-
- IUPAC Name
- 1-hydroxy-3-(4-methoxyphenyl)urea
- InChI
- InChI=1S/C8H10N2O3/c1-13-7-4-2-6(3-5-7)9-8(11)10-12/h2-5,12H,1H3,(H2,9,10,11)
- InChI Key
- LESWPEHJOFXIJI-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)NO)cc1
- Source
- ZINC000000396734
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 0.633 |
| LogS | -1.883 | LogD | 0.786 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.053 | Pgp substrate | 0.035 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.488 | Caco-2 | -4.722 |
| MDCK | -4.727 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 43.794 |
| VD | 0.745 | Fu | 0.147 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.831 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.374 | CYP2C19 substrate | 0.762 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.061 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.088 | CYP3A4 substrate | 0.952 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.692 | CL | 11.936 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.388 |
| Mutagenicity | 0.883 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.104 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.545 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.44 | Respiratory Toxicity | 0.031 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.118 | IGC50 | 2.179 |
| LC50FM | 2.51 | LC50DM | 4.433 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.134 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.856 | NR-Aromatase | 0.034 |
| NR-ER | 0.492 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.288 | SR-ARE | 0.455 |
| SR-ATAD5 | 0.476 | SR-HSE | 0.057 |
| SR-MMP | 0.037 | SR-p53 | 0.053 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.