Compound information
- Natural Products
- ZC1725020
- Molecular Formula
- C15H16N2O3
- Molecular Weight
- 272.116092372 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis(4-methoxyphenyl)urea
- InChI
- InChI=1S/C15H16N2O3/c1-19-13-7-3-11(4-8-13)16-15(18)17-12-5-9-14(20-2)10-6-12/h3-10H,1-2H3,(H2,16,17,18)
- InChI Key
- CPSIMDUNVYMPAH-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1
- Source
- ZINC000000276359
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 | 3.295 |
| LogS | -4.412 | LogD | 3.363 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.434 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.217 | Caco-2 | -4.645 |
| MDCK | -4.694 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.326 | PPB | 85.04 |
| VD | 0.759 | Fu | 1.55 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.602 | CYP2B6 substrate | 0.443 |
| CYP2C19 inhibitor | 0.805 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.873 | CYP2C9 inhibitor | 0.474 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.297 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.804 |
| CYP3A4 inhibitor | 0.213 | CYP3A4 substrate | 0.952 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.578 | CL | 13.522 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.09 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.301 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.857 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.094 | Respiratory Toxicity | 0.465 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.085 | IGC50 | 3.641 |
| LC50FM | 4.751 | LC50DM | 5.365 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.374 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.927 | NR-Aromatase | 0.08 |
| NR-ER | 0.821 | NR-ER-LBD | 0.471 |
| NR-PPAR-gamma | 0.438 | SR-ARE | 0.844 |
| SR-ATAD5 | 0.669 | SR-HSE | 0.07 |
| SR-MMP | 0.859 | SR-p53 | 0.794 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.