Compound information
- Natural Products
- ZC281697
- Molecular Formula
- C10H14N2O3
- Molecular Weight
- 210.100442308 g/mol
- Structure
-
- IUPAC Name
- 1-methoxy-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C10H14N2O3/c1-14-9-5-3-8(4-6-9)7-11-10(13)12-15-2/h3-6H,7H2,1-2H3,(H2,11,12,13)
- InChI Key
- HAIKJWHWBNQGOP-UHFFFAOYSA-N
- SMILES
- CONC(=O)NCc1ccc(OC)cc1
- Source
- ZINC000010586361
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 59.59 Å2 | LogP | 0.776 |
| LogS | -2.542 | LogD | 0.989 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.252 |
| HIA | 0.947 | F20 % | 0.995 |
| F30 % | 0.652 | Caco-2 | -4.56 |
| MDCK | -4.945 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 72.303 |
| VD | 0.787 | Fu | 0.137 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.771 | CYP1A2 substrate | 0.779 |
| CYP2A6 substrate | 0.481 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.307 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.813 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.849 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.877 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.562 | CL | 7.395 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.393 |
| Mutagenicity | 0.937 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.076 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.761 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.004 | IGC50 | 2.29 |
| LC50FM | 2.714 | LC50DM | 4.545 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.005 | NR-Aromatase | 0.025 |
| NR-ER | 0.225 | NR-ER-LBD | 0.262 |
| NR-PPAR-gamma | 0.188 | SR-ARE | 0.059 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.044 |
| SR-MMP | 0.008 | SR-p53 | 0.01 |
Similar covalent drugs
No similar covalent drugs found for this compound.