Compound information
- Natural Products
- ZC1154656
- Molecular Formula
- C16H14N2O3
- Molecular Weight
- 282.100442308 g/mol
- Structure
-
- IUPAC Name
- N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C16H14N2O3/c1-2-16(19)18-15-5-3-4-12(17-15)11-6-7-13-14(10-11)21-9-8-20-13/h2-7,10H,1,8-9H2,(H,17,18,19)
- InChI Key
- UDKOSAHXOLZIKA-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(-c2ccc3c(c2)OCCO3)n1
- Source
- ZINC000863971451
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.45 Å2 | LogP | 2.889 |
| LogS | -4.178 | LogD | 3.13 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.971 |
| HIA | 0.962 | F20 % | 0.922 |
| F30 % | 0.039 | Caco-2 | -4.55 |
| MDCK | -4.849 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.292 | PPB | 97.689 |
| VD | 0.856 | Fu | 1.198 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.436 | CYP2B6 substrate | 0.779 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.633 | CYP2C9 inhibitor | 0.764 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.678 |
| CYP3A4 inhibitor | 0.357 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.188 | CL | 10.997 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.073 | Hepatotoxicity | 0.937 |
| Mutagenicity | 0.722 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.212 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.669 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.676 | Respiratory Toxicity | 0.12 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.727 | IGC50 | 4.06 |
| LC50FM | 5.421 | LC50DM | 5.213 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.762 | NR-AR-LBD | 0.559 |
| NR-AhR | 0.809 | NR-Aromatase | 0.14 |
| NR-ER | 0.796 | NR-ER-LBD | 0.617 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.932 |
| SR-ATAD5 | 0.857 | SR-HSE | 0.814 |
| SR-MMP | 0.915 | SR-p53 | 0.894 |
Similar covalent drugs
No similar covalent drugs found for this compound.