Compound information
- Natural Products
- ZC1901457
- Molecular Formula
- C17H20N2O5
- Molecular Weight
- 332.13722174 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis(3,5-dimethoxyphenyl)urea
- InChI
- InChI=1S/C17H20N2O5/c1-21-13-5-11(6-14(9-13)22-2)18-17(20)19-12-7-15(23-3)10-16(8-12)24-4/h5-10H,1-4H3,(H2,18,19,20)
- InChI Key
- CDTRYEUVLUEDDM-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)Nc2cc(OC)cc(OC)c2)cc(OC)c1
- Source
- ZINC000019894165
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.05 Å2 | LogP | 3.571 |
| LogS | -5.166 | LogD | 3.659 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.117 | Pgp substrate | 0.008 |
| HIA | 0.978 | F20 % | 0.985 |
| F30 % | 0.657 | Caco-2 | -5.02 |
| MDCK | -4.925 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.138 | PPB | 96.016 |
| VD | 0.882 | Fu | 1.553 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.637 |
| CYP2A6 substrate | 0.188 | CYP2B6 substrate | 0.192 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.756 |
| CYP2C9 substrate | 0.0 | CYP2D6 inhibitor | 0.973 |
| CYP2D6 substrate | 0.565 | CYP2E1 substrate | 0.063 |
| CYP3A4 inhibitor | 0.993 | CYP3A4 substrate | 0.611 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.9 | CL | 11.611 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.099 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.927 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.209 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.028 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.646 | IGC50 | 2.963 |
| LC50FM | 4.951 | LC50DM | 5.623 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.444 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.923 | NR-Aromatase | 0.112 |
| NR-ER | 0.693 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.293 | SR-ARE | 0.828 |
| SR-ATAD5 | 0.666 | SR-HSE | 0.061 |
| SR-MMP | 0.086 | SR-p53 | 0.626 |
Similar covalent drugs
No similar covalent drugs found for this compound.