Compound information
- Natural Products
- ZC1528634
- Molecular Formula
- C20H23N3O5
- Molecular Weight
- 385.163770836 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dimethoxyphenyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea
- InChI
- InChI=1S/C20H23N3O5/c1-26-17-7-6-16(13-18(17)27-2)22-20(25)21-15-5-3-4-14(12-15)19(24)23-8-10-28-11-9-23/h3-7,12-13H,8-11H2,1-2H3,(H2,21,22,25)
- InChI Key
- FARJSVGVEFHJEG-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1OC
- Source
- ZINC000000859013
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 89.13 Å2 | LogP | 1.717 |
| LogS | -3.352 | LogD | 2.394 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.034 |
| HIA | 0.969 | F20 % | 0.94 |
| F30 % | 0.097 | Caco-2 | -4.943 |
| MDCK | -5.481 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.157 | PPB | 87.455 |
| VD | 1.244 | Fu | 1.546 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.198 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.543 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.184 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.283 |
| CYP2C9 substrate | 0.005 | CYP2D6 inhibitor | 0.488 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.748 |
| CYP3A4 inhibitor | 0.652 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.635 | CL | 5.347 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.835 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.084 |
| FDAMDD | 0.383 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.359 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.026 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.323 | IGC50 | 2.807 |
| LC50FM | -0.296 | LC50DM | 0.415 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.45 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.826 | NR-Aromatase | 0.043 |
| NR-ER | 0.661 | NR-ER-LBD | 0.383 |
| NR-PPAR-gamma | 0.235 | SR-ARE | 0.814 |
| SR-ATAD5 | 0.629 | SR-HSE | 0.079 |
| SR-MMP | 0.2 | SR-p53 | 0.578 |
Similar covalent drugs
No similar covalent drugs found for this compound.