Compound information
- Natural Products
- ZC169430
- Molecular Formula
- C10H7NO2
- Molecular Weight
- 173.047678464 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(1,3-benzodioxol-5-yl)prop-2-enenitrile
- InChI
- InChI=1S/C10H7NO2/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-4,6H,7H2/b2-1+
- InChI Key
- GQUDHNZWHXCPSA-OWOJBTEDSA-N
- SMILES
- N#C/C=C/c1ccc2c(c1)OCO2
- Source
- ZINC000032211103
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 42.25 Å2 | LogP | 1.835 |
| LogS | -2.436 | LogD | 2.318 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.11 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.672 |
| MDCK | -4.517 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.221 | PPB | 76.212 |
| VD | 0.993 | Fu | 1.225 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.377 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.725 | CYP2C9 inhibitor | 0.066 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.998 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.84 | CYP3A4 substrate | 0.962 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.799 | CL | 11.103 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.325 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.93 | Eye Corrosion | 0.915 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.694 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.238 | IGC50 | 3.432 |
| LC50FM | 3.922 | LC50DM | 5.713 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.258 | NR-AR-LBD | 0.649 |
| NR-AhR | 0.715 | NR-Aromatase | 0.319 |
| NR-ER | 0.805 | NR-ER-LBD | 0.655 |
| NR-PPAR-gamma | 0.742 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.943 | SR-HSE | 0.783 |
| SR-MMP | 0.151 | SR-p53 | 0.728 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.