Compound information
- Natural Products
- ZC469175
- Molecular Formula
- C14H20N2O3
- Molecular Weight
- 264.1473925 g/mol
- Structure
-
- IUPAC Name
- N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-phenyl]prop-2-enamide
- InChI
- InChI=1S/C14H20N2O3/c1-5-14(17)15-12-7-6-11(10-13(12)18-4)19-9-8-16(2)3/h5-7,10H,1,8-9H2,2-4H3,(H,15,17)
- InChI Key
- XUXCRVIUGYYVNU-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(OCCN(C)C)cc1OC
- Source
- ZINC001335325071
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.8 Å2 | LogP | 1.577 |
| LogS | -2.605 | LogD | 2.163 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.974 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.621 | Caco-2 | -4.589 |
| MDCK | -4.688 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 23.916 |
| VD | 1.791 | Fu | 0.289 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.303 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.042 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.814 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.948 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.991 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.534 | CL | 13.239 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.113 | Hepatotoxicity | 0.389 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.804 |
| FDAMDD | 0.142 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.084 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.063 | Respiratory Toxicity | 0.498 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.423 | IGC50 | 2.621 |
| LC50FM | 4.155 | LC50DM | 3.243 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.491 | NR-Aromatase | 0.045 |
| NR-ER | 0.262 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.37 | SR-ARE | 0.702 |
| SR-ATAD5 | 0.478 | SR-HSE | 0.196 |
| SR-MMP | 0.01 | SR-p53 | 0.169 |
Similar covalent drugs
No similar covalent drugs found for this compound.