Compound information
- Natural Products
- ZC2161350
- Molecular Formula
- C16H18N2O3
- Molecular Weight
- 286.131742436 g/mol
- Structure
-
- IUPAC Name
- 1-(3,5-dimethoxyphenyl)-3-(p-tolyl)urea
- InChI
- InChI=1S/C16H18N2O3/c1-11-4-6-12(7-5-11)17-16(19)18-13-8-14(20-2)10-15(9-13)21-3/h4-10H,1-3H3,(H2,17,18,19)
- InChI Key
- QIWSNDCFXRBCDQ-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)Nc2ccc(C)cc2)cc(OC)c1
- Source
- ZINC000002883080
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 3.81 |
| LogS | -4.747 | LogD | 3.671 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.158 | Pgp substrate | 0.586 |
| HIA | 0.972 | F20 % | 0.993 |
| F30 % | 0.859 | Caco-2 | -4.772 |
| MDCK | -4.712 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.404 | PPB | 97.839 |
| VD | 0.671 | Fu | 1.913 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.457 | CYP2B6 substrate | 0.52 |
| CYP2C19 inhibitor | 0.97 | CYP2C19 substrate | 0.951 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.85 |
| CYP2C9 substrate | 0.046 | CYP2D6 inhibitor | 0.959 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.422 |
| CYP3A4 inhibitor | 0.972 | CYP3A4 substrate | 0.828 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.768 | CL | 12.751 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.094 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.062 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.779 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.443 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.099 | Respiratory Toxicity | 0.019 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.426 | IGC50 | 3.092 |
| LC50FM | 4.667 | LC50DM | 5.459 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.25 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.953 | NR-Aromatase | 0.102 |
| NR-ER | 0.704 | NR-ER-LBD | 0.395 |
| NR-PPAR-gamma | 0.372 | SR-ARE | 0.827 |
| SR-ATAD5 | 0.591 | SR-HSE | 0.068 |
| SR-MMP | 0.517 | SR-p53 | 0.638 |
Similar covalent drugs
No similar covalent drugs found for this compound.