Compound information
- Natural Products
- ZC1359000
- Molecular Formula
- C19H21N3O4
- Molecular Weight
- 355.153206152 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-cyanophenyl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]urea
- InChI
- InChI=1S/C19H21N3O4/c1-24-15-8-17(25-2)16(18(9-15)26-3)12-22-19(23)21-11-14-6-4-13(10-20)5-7-14/h4-9H,11-12H2,1-3H3,(H2,21,22,23)
- InChI Key
- GZLAXIJDGHVDHH-UHFFFAOYSA-N
- SMILES
- COc1cc(OC)c(CNC(=O)NCc2ccc(C#N)cc2)c(OC)c1
- Source
- ZINC000069351414
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 92.61 Å2 | LogP | 2.336 |
| LogS | -4.33 | LogD | 2.7 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.924 | Pgp substrate | 0.949 |
| HIA | 0.947 | F20 % | 0.995 |
| F30 % | 0.388 | Caco-2 | -4.9 |
| MDCK | -5.435 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.538 | PPB | 99.596 |
| VD | 0.495 | Fu | 1.226 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.635 | CYP1A2 substrate | 0.759 |
| CYP2A6 substrate | 0.556 | CYP2B6 substrate | 0.568 |
| CYP2C19 inhibitor | 0.86 | CYP2C19 substrate | 0.92 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.581 |
| CYP2C9 substrate | 0.122 | CYP2D6 inhibitor | 0.174 |
| CYP2D6 substrate | 0.747 | CYP2E1 substrate | 0.729 |
| CYP3A4 inhibitor | 0.938 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.912 | CL | 5.096 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.454 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.266 |
| FDAMDD | 0.726 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.322 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.073 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.515 | IGC50 | 4.017 |
| LC50FM | 3.627 | LC50DM | 4.826 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.418 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.025 | NR-Aromatase | 0.113 |
| NR-ER | 0.198 | NR-ER-LBD | 0.271 |
| NR-PPAR-gamma | 0.177 | SR-ARE | 0.134 |
| SR-ATAD5 | 0.419 | SR-HSE | 0.049 |
| SR-MMP | 0.021 | SR-p53 | 0.084 |
Similar covalent drugs
No similar covalent drugs found for this compound.