Compound information
- Natural Products
- NACP51288
- Molecular Formula
- C13H12O3
- Molecular Weight
- 216.078644244 g/mol
- Structure
-
- IUPAC Name
- 6-(1,3-benzodioxol-5-yl)hexa-3,5-dien-2-one
- InChI
- InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3
- InChI Key
- IDYPDRFMVHXYEC-UHFFFAOYSA-N
- SMILES
- O=C(C=CC=CC1=CC=C2OCOC2=C1)C
- CAS
- 17172-93-9
- SuperClass
- Organoheterocyclic compounds
- Class
- Benzodioxoles
- SubClass
- NaN
- Source
- CNP0138868
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 2.611 |
| LogS | -3.081 | LogD | 2.213 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.942 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.97 |
| F30 % | 0.642 | Caco-2 | -4.542 |
| MDCK | -4.466 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.949 | PPB | 72.582 |
| VD | 0.751 | Fu | 0.649 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.818 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.11 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.053 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.368 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.779 |
| CYP3A4 inhibitor | 0.589 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.826 | CL | 16.65 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.155 |
| FDAMDD | 0.76 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.908 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.969 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.574 | IGC50 | 5.389 |
| LC50FM | 5.813 | LC50DM | 6.373 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.313 | NR-AR-LBD | 0.666 |
| NR-AhR | 0.818 | NR-Aromatase | 0.111 |
| NR-ER | 0.402 | NR-ER-LBD | 0.407 |
| NR-PPAR-gamma | 0.808 | SR-ARE | 0.921 |
| SR-ATAD5 | 0.757 | SR-HSE | 0.937 |
| SR-MMP | 0.126 | SR-p53 | 0.831 |
Similar covalent drugs
No similar covalent drugs found for this compound.