Compound information
- Natural Products
- ZC1785044
- Molecular Formula
- C18H22N2O4
- Molecular Weight
- 330.157957184 g/mol
- Structure
-
- IUPAC Name
- 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)urea
- InChI
- InChI=1S/C18H22N2O4/c1-22-15-6-4-5-14(12-15)20-18(21)19-10-9-13-7-8-16(23-2)17(11-13)24-3/h4-8,11-12H,9-10H2,1-3H3,(H2,19,20,21)
- InChI Key
- GAWIXFDAXGNLBF-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)NCCc2ccc(OC)c(OC)c2)c1
- Source
- ZINC000006732068
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.82 Å2 | LogP | 2.688 |
| LogS | -4.066 | LogD | 3.308 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.628 | Pgp substrate | 0.613 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.556 | Caco-2 | -4.674 |
| MDCK | -4.927 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.715 | PPB | 95.819 |
| VD | 0.715 | Fu | 1.02 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.958 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.99 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.835 |
| CYP2C9 substrate | 0.282 | CYP2D6 inhibitor | 0.933 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.962 |
| CYP3A4 inhibitor | 0.974 | CYP3A4 substrate | 0.937 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.871 | CL | 10.698 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.338 | Hepatotoxicity | 0.785 |
| Mutagenicity | 0.052 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.524 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.486 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.365 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.694 | IGC50 | 3.587 |
| LC50FM | 3.875 | LC50DM | 4.808 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.536 | NR-Aromatase | 0.081 |
| NR-ER | 0.361 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.23 | SR-ARE | 0.493 |
| SR-ATAD5 | 0.458 | SR-HSE | 0.06 |
| SR-MMP | 0.143 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.