Compound information
- Natural Products
- ZC2837586
- Molecular Formula
- C15H14Cl2N2O3
- Molecular Weight
- 340.038147668 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)urea
- InChI
- InChI=1S/C15H14Cl2N2O3/c1-21-11-5-10(6-12(8-11)22-2)19-15(20)18-9-3-4-13(16)14(17)7-9/h3-8H,1-2H3,(H2,18,19,20)
- InChI Key
- UXSODOQJYIGRLG-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc(OC)c1
- Source
- ZINC000002884372
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 59.59 Å2 | LogP | 4.555 |
| LogS | -5.577 | LogD | 3.431 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.204 | Pgp substrate | 0.003 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.916 | Caco-2 | -5.01 |
| MDCK | -4.779 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.056 | PPB | 99.155 |
| VD | 0.692 | Fu | 2.098 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.448 | CYP2B6 substrate | 0.454 |
| CYP2C19 inhibitor | 0.99 | CYP2C19 substrate | 0.931 |
| CYP2C8 substrate | 0.763 | CYP2C9 inhibitor | 0.885 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.976 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.336 |
| CYP3A4 inhibitor | 0.974 | CYP3A4 substrate | 0.932 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.694 | CL | 11.285 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.634 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.062 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.326 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.446 | IGC50 | 3.894 |
| LC50FM | 5.339 | LC50DM | 6.534 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.525 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.965 | NR-Aromatase | 0.179 |
| NR-ER | 0.726 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.463 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.656 | SR-HSE | 0.078 |
| SR-MMP | 0.92 | SR-p53 | 0.836 |
Similar covalent drugs
No similar covalent drugs found for this compound.