Compound information
- Natural Products
- ZC2830296
- Molecular Formula
- C20H18N2O2
- Molecular Weight
- 318.136827816 g/mol
- Structure
-
- IUPAC Name
- 1-(4-benzyloxyphenyl)-3-phenyl-urea
- InChI
- InChI=1S/C20H18N2O2/c23-20(21-17-9-5-2-6-10-17)22-18-11-13-19(14-12-18)24-15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,21,22,23)
- InChI Key
- KOUXWMMYMNWSKT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1ccc(OCc2ccccc2)cc1
- Source
- ZINC000001572574
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 4.285 |
| LogS | -5.914 | LogD | 3.752 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.343 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.562 | Caco-2 | -4.756 |
| MDCK | -4.729 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.088 | PPB | 99.137 |
| VD | 0.65 | Fu | 2.238 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.968 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.592 | CYP2B6 substrate | 0.531 |
| CYP2C19 inhibitor | 0.968 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.884 | CYP2C9 inhibitor | 0.843 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.617 |
| CYP2D6 substrate | 0.951 | CYP2E1 substrate | 0.726 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.469 | CL | 10.946 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.15 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.491 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.213 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.828 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.131 | Respiratory Toxicity | 0.259 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.486 | IGC50 | 4.84 |
| LC50FM | 5.056 | LC50DM | 4.59 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.404 | NR-AR-LBD | 0.171 |
| NR-AhR | 0.94 | NR-Aromatase | 0.11 |
| NR-ER | 0.913 | NR-ER-LBD | 0.555 |
| NR-PPAR-gamma | 0.515 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.67 | SR-HSE | 0.144 |
| SR-MMP | 0.914 | SR-p53 | 0.72 |
Similar covalent drugs
No similar covalent drugs found for this compound.