Compound information
- Natural Products
- ZC1744112
- Molecular Formula
- C16H18N2O4
- Molecular Weight
- 302.126657056 g/mol
- Structure
-
- IUPAC Name
- 1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)urea
- InChI
- InChI=1S/C16H18N2O4/c1-20-12-6-4-5-11(9-12)17-16(19)18-14-8-7-13(21-2)10-15(14)22-3/h4-10H,1-3H3,(H2,17,18,19)
- InChI Key
- XIXFQMKPXPBEKF-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)Nc2ccc(OC)cc2OC)c1
- Source
- ZINC000008167998
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.82 Å2 | LogP | 3.283 |
| LogS | -4.788 | LogD | 3.637 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.311 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.686 | Caco-2 | -4.614 |
| MDCK | -4.689 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.41 | PPB | 95.921 |
| VD | 0.788 | Fu | 1.49 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.462 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.952 | CYP2C19 substrate | 0.908 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.729 |
| CYP2C9 substrate | 0.912 | CYP2D6 inhibitor | 0.975 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.943 |
| CYP3A4 inhibitor | 0.938 | CYP3A4 substrate | 0.864 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.827 | CL | 12.873 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.117 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.054 |
| FDAMDD | 0.355 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.269 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.416 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.735 | IGC50 | 3.229 |
| LC50FM | 4.477 | LC50DM | 4.837 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.321 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.952 | NR-Aromatase | 0.07 |
| NR-ER | 0.689 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.362 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.633 | SR-HSE | 0.069 |
| SR-MMP | 0.243 | SR-p53 | 0.641 |
Similar covalent drugs
No similar covalent drugs found for this compound.