Compound information
- Natural Products
- ZC1084215
- Molecular Formula
- C14H10O3
- Molecular Weight
- 226.06299418 g/mol
- Structure
-
- IUPAC Name
- 3-(1,3-benzodioxol-5-yl)benzaldehyde
- InChI
- InChI=1S/C14H10O3/c15-8-10-2-1-3-11(6-10)12-4-5-13-14(7-12)17-9-16-13/h1-8H,9H2
- InChI Key
- SPTAXVKZXVZADL-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2ccc3c(c2)OCO3)c1
- Source
- ZINC000033427554
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 3.285 |
| LogS | -3.833 | LogD | 3.283 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.127 |
| HIA | 0.957 | F20 % | 0.99 |
| F30 % | 0.911 | Caco-2 | -4.473 |
| MDCK | -4.623 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.342 | PPB | 84.004 |
| VD | 1.06 | Fu | 1.151 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.791 |
| CYP2A6 substrate | 0.556 | CYP2B6 substrate | 0.806 |
| CYP2C19 inhibitor | 0.932 | CYP2C19 substrate | 0.91 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.555 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.916 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.909 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.781 | CL | 13.722 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.24 | Skin Sensitization | 0.188 |
| Carcinogenicity | 0.85 | Eye Corrosion | 0.098 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.708 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.821 | IGC50 | 4.126 |
| LC50FM | 4.879 | LC50DM | 5.593 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.705 | NR-AR-LBD | 0.356 |
| NR-AhR | 0.812 | NR-Aromatase | 0.134 |
| NR-ER | 0.814 | NR-ER-LBD | 0.58 |
| NR-PPAR-gamma | 0.721 | SR-ARE | 0.668 |
| SR-ATAD5 | 0.809 | SR-HSE | 0.273 |
| SR-MMP | 0.723 | SR-p53 | 0.692 |
Similar covalent drugs
No similar covalent drugs found for this compound.