Compound information
- Natural Products
- ZC2161808
- Molecular Formula
- C16H18N2O2
- Molecular Weight
- 270.136827816 g/mol
- Structure
-
- IUPAC Name
- 1-(4-ethylphenyl)-3-(4-methoxyphenyl)urea
- InChI
- InChI=1S/C16H18N2O2/c1-3-12-4-6-13(7-5-12)17-16(19)18-14-8-10-15(20-2)11-9-14/h4-11H,3H2,1-2H3,(H2,17,18,19)
- InChI Key
- LZNNINLXGNBMDQ-UHFFFAOYSA-N
- SMILES
- CCc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1
- Source
- ZINC000001640144
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 4.04 |
| LogS | -5.165 | LogD | 3.745 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.254 | Pgp substrate | 0.275 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.506 | Caco-2 | -4.594 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.465 | PPB | 99.838 |
| VD | 0.784 | Fu | 1.542 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.678 | CYP2B6 substrate | 0.493 |
| CYP2C19 inhibitor | 0.888 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.913 | CYP2C9 inhibitor | 0.406 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.342 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.702 |
| CYP3A4 inhibitor | 0.097 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.521 | CL | 12.125 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.09 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.333 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.426 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.885 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.077 | Respiratory Toxicity | 0.335 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.03 | IGC50 | 4.14 |
| LC50FM | 4.899 | LC50DM | 5.745 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.266 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.933 | NR-Aromatase | 0.16 |
| NR-ER | 0.791 | NR-ER-LBD | 0.459 |
| NR-PPAR-gamma | 0.502 | SR-ARE | 0.786 |
| SR-ATAD5 | 0.607 | SR-HSE | 0.075 |
| SR-MMP | 0.947 | SR-p53 | 0.754 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.