Compound information
- Natural Products
- ZC2159450
- Molecular Formula
- C15H16N2O2
- Molecular Weight
- 256.121177752 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-3-(p-tolyl)urea
- InChI
- InChI=1S/C15H16N2O2/c1-11-3-5-12(6-4-11)16-15(18)17-13-7-9-14(19-2)10-8-13/h3-10H,1-2H3,(H2,16,17,18)
- InChI Key
- MESZMFJIBADYLT-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2ccc(C)cc2)cc1
- Source
- ZINC000000406469
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 3.675 |
| LogS | -4.543 | LogD | 3.616 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.16 | Pgp substrate | 0.902 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.579 | Caco-2 | -4.62 |
| MDCK | -4.543 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.422 | PPB | 93.327 |
| VD | 0.708 | Fu | 1.883 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.662 | CYP2B6 substrate | 0.436 |
| CYP2C19 inhibitor | 0.836 | CYP2C19 substrate | 0.919 |
| CYP2C8 substrate | 0.921 | CYP2C9 inhibitor | 0.503 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.301 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.807 |
| CYP3A4 inhibitor | 0.249 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.471 | CL | 12.238 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.076 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.228 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.281 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.907 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.135 | Respiratory Toxicity | 0.07 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.764 | IGC50 | 3.951 |
| LC50FM | 4.673 | LC50DM | 5.414 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.234 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.945 | NR-Aromatase | 0.094 |
| NR-ER | 0.786 | NR-ER-LBD | 0.431 |
| NR-PPAR-gamma | 0.48 | SR-ARE | 0.793 |
| SR-ATAD5 | 0.597 | SR-HSE | 0.072 |
| SR-MMP | 0.925 | SR-p53 | 0.756 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.