Compound information
- Natural Products
- ZC762836
- Molecular Formula
- C13H12O3
- Molecular Weight
- 216.078644244 g/mol
- Structure
-
- IUPAC Name
- (Z)-3-(1,3-benzodioxol-5-yl)-1-cyclopropyl-prop-2-en-1-one
- InChI
- InChI=1S/C13H12O3/c14-11(10-3-4-10)5-1-9-2-6-12-13(7-9)16-8-15-12/h1-2,5-7,10H,3-4,8H2/b5-1-
- InChI Key
- NWDSUOFLOXFSEW-KTAJNNJTSA-N
- SMILES
- O=C(/C=C\c1ccc2c(c1)OCO2)C1CC1
- Source
- ZINC000012417603
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 3 |
| 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 | 2.309 |
| LogS | -3.434 | LogD | 2.226 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.547 | Caco-2 | -4.279 |
| MDCK | -4.287 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.959 | PPB | 75.987 |
| VD | 0.721 | Fu | 0.141 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.521 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.76 | CYP2C19 substrate | 0.659 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.798 |
| CYP2D6 substrate | 0.55 | CYP2E1 substrate | 0.644 |
| CYP3A4 inhibitor | 0.717 | CYP3A4 substrate | 0.65 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.845 | CL | 16.782 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.329 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.213 | Skin Sensitization | 0.33 |
| Carcinogenicity | 0.843 | Eye Corrosion | 0.228 |
| Eye Irritation | 0.925 | Respiratory Toxicity | 0.419 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.029 | IGC50 | 3.511 |
| LC50FM | 4.047 | LC50DM | 5.66 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.163 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.062 | NR-Aromatase | 0.025 |
| NR-ER | 0.132 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.2 | SR-ARE | 0.577 |
| SR-ATAD5 | 0.402 | SR-HSE | 0.042 |
| SR-MMP | 0.008 | SR-p53 | 0.245 |
Similar covalent drugs
No similar covalent drugs found for this compound.