Compound information
- Natural Products
- ZC1725668
- Molecular Formula
- C15H16N2O3
- Molecular Weight
- 272.116092372 g/mol
- Structure
-
- IUPAC Name
- 1-(3,5-dimethoxyphenyl)-3-phenyl-urea
- InChI
- InChI=1S/C15H16N2O3/c1-19-13-8-12(9-14(10-13)20-2)17-15(18)16-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,16,17,18)
- InChI Key
- ATFQMSMBCUTESY-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)Nc2ccccc2)cc(OC)c1
- Source
- ZINC000006169971
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| 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 | 3.35 |
| LogS | -4.29 | LogD | 3.603 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.016 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.693 | Caco-2 | -4.738 |
| MDCK | -4.73 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.58 | PPB | 96.348 |
| VD | 0.745 | Fu | 1.722 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.722 |
| CYP2A6 substrate | 0.367 | CYP2B6 substrate | 0.489 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.938 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.965 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.99 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.326 |
| CYP3A4 inhibitor | 0.961 | CYP3A4 substrate | 0.792 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.833 | CL | 13.003 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.059 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.538 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.244 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.181 | Respiratory Toxicity | 0.127 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.737 | IGC50 | 3.126 |
| LC50FM | 4.209 | LC50DM | 4.542 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.257 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.944 | NR-Aromatase | 0.054 |
| NR-ER | 0.738 | NR-ER-LBD | 0.398 |
| NR-PPAR-gamma | 0.368 | SR-ARE | 0.788 |
| SR-ATAD5 | 0.599 | SR-HSE | 0.08 |
| SR-MMP | 0.295 | SR-p53 | 0.475 |
Similar covalent drugs
No similar covalent drugs found for this compound.