Compound information
- Natural Products
- ZC2362925
- Molecular Formula
- C16H17ClN2O3
- Molecular Weight
- 320.092770084 g/mol
- Structure
-
- IUPAC Name
- 1-(3-chlorophenyl)-3-[4-(2-methoxyethoxy)phenyl]urea
- InChI
- InChI=1S/C16H17ClN2O3/c1-21-9-10-22-15-7-5-13(6-8-15)18-16(20)19-14-4-2-3-12(17)11-14/h2-8,11H,9-10H2,1H3,(H2,18,19,20)
- InChI Key
- KLVSISGLTFPOSD-UHFFFAOYSA-N
- SMILES
- COCCOc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
- Source
- ZINC000014646324
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 59.59 Å2 | LogP | 3.749 |
| LogS | -4.629 | LogD | 3.568 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.692 | Pgp substrate | 0.873 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.768 | Caco-2 | -4.722 |
| MDCK | -4.464 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.27 | PPB | 97.316 |
| VD | 0.661 | Fu | 1.808 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.719 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.94 |
| CYP2C8 substrate | 0.854 | CYP2C9 inhibitor | 0.343 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.879 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.146 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.289 | CL | 12.2 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.054 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.169 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.855 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.133 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.881 | IGC50 | 3.158 |
| LC50FM | 4.59 | LC50DM | 4.971 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.301 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.929 | NR-Aromatase | 0.105 |
| NR-ER | 0.802 | NR-ER-LBD | 0.462 |
| NR-PPAR-gamma | 0.493 | SR-ARE | 0.822 |
| SR-ATAD5 | 0.611 | SR-HSE | 0.117 |
| SR-MMP | 0.949 | SR-p53 | 0.735 |
Similar covalent drugs
No similar covalent drugs found for this compound.