Compound information
- Natural Products
- ZC184218
- Molecular Formula
- C9H12N2O3
- Molecular Weight
- 196.084792244 g/mol
- Structure
-
- IUPAC Name
- (3,5-dimethoxyphenyl)urea
- InChI
- InChI=1S/C9H12N2O3/c1-13-7-3-6(11-9(10)12)4-8(5-7)14-2/h3-5H,1-2H3,(H3,10,11,12)
- InChI Key
- OFORBVAXPXPQPI-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(N)=O)cc(OC)c1
- Source
- ZINC000019393907
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 73.58 Å2 | LogP | 1.223 |
| LogS | -2.132 | LogD | 1.496 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.12 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.965 | Caco-2 | -4.807 |
| MDCK | -4.779 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 87.116 |
| VD | 0.995 | Fu | 0.405 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.62 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.491 | CYP2B6 substrate | 0.484 |
| CYP2C19 inhibitor | 0.546 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.501 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.909 |
| CYP2D6 substrate | 0.789 | CYP2E1 substrate | 0.266 |
| CYP3A4 inhibitor | 0.843 | CYP3A4 substrate | 0.667 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.607 | CL | 10.29 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.39 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.482 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.357 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.178 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.592 | IGC50 | 1.764 |
| LC50FM | 2.482 | LC50DM | 4.142 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.019 | NR-Aromatase | 0.027 |
| NR-ER | 0.343 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.211 | SR-ARE | 0.212 |
| SR-ATAD5 | 0.429 | SR-HSE | 0.056 |
| SR-MMP | 0.009 | SR-p53 | 0.041 |
Similar covalent drugs
No similar covalent drugs found for this compound.