Compound information
- Natural Products
- ZC1709095
- Molecular Formula
- C16H18N2O4
- Molecular Weight
- 302.126657056 g/mol
- Structure
-
- IUPAC Name
- 1-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)urea
- InChI
- InChI=1S/C16H18N2O4/c1-20-13-6-4-5-11(7-13)17-16(19)18-12-8-14(21-2)10-15(9-12)22-3/h4-10H,1-3H3,(H2,17,18,19)
- InChI Key
- YVMVUEJFQLLOPG-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)Nc2cc(OC)cc(OC)c2)c1
- Source
- ZINC000002857192
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 | 3.482 |
| LogS | -4.778 | LogD | 3.638 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.105 | Pgp substrate | 0.013 |
| HIA | 0.97 | F20 % | 0.989 |
| F30 % | 0.595 | Caco-2 | -4.843 |
| MDCK | -4.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.235 | PPB | 95.75 |
| VD | 0.823 | Fu | 1.637 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.266 | CYP2B6 substrate | 0.346 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.739 | CYP2C9 inhibitor | 0.896 |
| CYP2C9 substrate | 0.002 | CYP2D6 inhibitor | 0.991 |
| CYP2D6 substrate | 0.89 | CYP2E1 substrate | 0.241 |
| CYP3A4 inhibitor | 0.991 | CYP3A4 substrate | 0.646 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.876 | CL | 12.606 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.078 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.074 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.797 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.332 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.075 | Respiratory Toxicity | 0.086 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.69 | IGC50 | 2.942 |
| LC50FM | 4.674 | LC50DM | 5.269 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.3 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.939 | NR-Aromatase | 0.077 |
| NR-ER | 0.71 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.325 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.621 | SR-HSE | 0.064 |
| SR-MMP | 0.23 | SR-p53 | 0.535 |
Similar covalent drugs
No similar covalent drugs found for this compound.