Compound information
- Natural Products
- ZC194981
- Molecular Formula
- C12H13NO
- Molecular Weight
- 187.099714036 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
- InChI
- InChI=1S/C12H13NO/c1-2-12(14)13-8-7-10-5-3-4-6-11(10)9-13/h2-6H,1,7-9H2
- InChI Key
- FEHCAXYVAIQYCK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCc2ccccc2C1
- Source
- ZINC000034370939
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 1.828 |
| LogS | -2.222 | LogD | 1.9 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.096 | Pgp substrate | 0.061 |
| HIA | 0.962 | F20 % | 0.984 |
| F30 % | 0.61 | Caco-2 | -4.5 |
| MDCK | -4.689 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.733 | PPB | 90.052 |
| VD | 2.503 | Fu | 1.077 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.806 | CYP1A2 substrate | 0.595 |
| CYP2A6 substrate | 0.64 | CYP2B6 substrate | 0.558 |
| CYP2C19 inhibitor | 0.856 | CYP2C19 substrate | 0.636 |
| CYP2C8 substrate | 0.625 | CYP2C9 inhibitor | 0.104 |
| CYP2C9 substrate | 0.152 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.79 | CYP2E1 substrate | 0.615 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.936 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.494 | CL | 8.818 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.082 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.103 |
| FDAMDD | 0.483 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.301 | Eye Corrosion | 0.521 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.048 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.876 | IGC50 | 3.813 |
| LC50FM | 3.608 | LC50DM | 5.119 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.568 |
| NR-AhR | 0.127 | NR-Aromatase | 0.032 |
| NR-ER | 0.455 | NR-ER-LBD | 0.475 |
| NR-PPAR-gamma | 0.757 | SR-ARE | 0.8 |
| SR-ATAD5 | 0.666 | SR-HSE | 0.431 |
| SR-MMP | 0.021 | SR-p53 | 0.548 |
Similar covalent drugs
No similar covalent drugs found for this compound.