Compound information
- Natural Products
- NACP6293
- Molecular Formula
- C11H6N2O2
- Molecular Weight
- 198.042927432 g/mol
- Structure
-
- IUPAC Name
- 2-(1,3-benzodioxol-5-ylmethylene)propanedinitrile
- InChI
- InChI=1S/C11H6N2O2/c12-5-9(6-13)3-8-1-2-10-11(4-8)15-7-14-10/h1-4H,7H2
- InChI Key
- AWMFEYQOEQDZKO-UHFFFAOYSA-N
- SMILES
- N#CC(C#N)=CC1=CC=C2OCOC2=C1
- CAS
- 2972-82-9
- SuperClass
- Organoheterocyclic compounds
- Class
- Benzodioxoles
- SubClass
- NaN
- Source
- CNP0397632
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.04 Å2 | LogP | 1.886 |
| LogS | -3.974 | LogD | 2.61 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.0 |
| HIA | 0.855 | F20 % | 0.98 |
| F30 % | 0.803 | Caco-2 | -4.514 |
| MDCK | -5.589 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 61.682 |
| VD | 0.92 | Fu | 1.282 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.829 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.257 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.811 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.877 |
| CYP2D6 substrate | 0.783 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.862 | CYP3A4 substrate | 0.944 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.893 | CL | 12.132 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.996 | Rat Oral Acute Toxicity | 0.752 |
| FDAMDD | 0.782 | Skin Sensitization | 0.482 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.094 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.611 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.202 | IGC50 | 3.763 |
| LC50FM | 4.332 | LC50DM | 6.079 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.316 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.076 | NR-Aromatase | 0.088 |
| NR-ER | 0.109 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.155 | SR-ARE | 0.963 |
| SR-ATAD5 | 0.574 | SR-HSE | 0.068 |
| SR-MMP | 0.741 | SR-p53 | 0.175 |
Similar covalent drugs
No similar covalent drugs found for this compound.