Compound information
- Natural Products
- ZC283439
- Molecular Formula
- C11H16N2O3
- Molecular Weight
- 224.116092372 g/mol
- Structure
-
- IUPAC Name
- 1-(3,5-dimethoxyphenyl)-3-ethyl-urea
- InChI
- InChI=1S/C11H16N2O3/c1-4-12-11(14)13-8-5-9(15-2)7-10(6-8)16-3/h5-7H,4H2,1-3H3,(H2,12,13,14)
- InChI Key
- SGPJFGVHBBCVMK-UHFFFAOYSA-N
- SMILES
- CCNC(=O)Nc1cc(OC)cc(OC)c1
- Source
- ZINC000057580786
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 1.916 |
| LogS | -3.147 | LogD | 2.3 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.015 |
| HIA | 0.958 | F20 % | 0.992 |
| F30 % | 0.909 | Caco-2 | -4.744 |
| MDCK | -4.846 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 85.982 |
| VD | 0.927 | Fu | 0.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.692 |
| CYP2A6 substrate | 0.56 | CYP2B6 substrate | 0.518 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.724 | CYP2C9 inhibitor | 0.603 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.51 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.379 |
| CYP3A4 inhibitor | 0.893 | CYP3A4 substrate | 0.886 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.885 | CL | 10.77 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.639 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.565 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.127 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.17 | Respiratory Toxicity | 0.267 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.738 | IGC50 | 2.014 |
| LC50FM | 2.566 | LC50DM | 4.094 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.109 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.11 | NR-Aromatase | 0.041 |
| NR-ER | 0.287 | NR-ER-LBD | 0.256 |
| NR-PPAR-gamma | 0.222 | SR-ARE | 0.152 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.048 |
| SR-MMP | 0.008 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.