Compound information
- Natural Products
- ZC188714
- Molecular Formula
- C9H9FO3
- Molecular Weight
- 184.053572368 g/mol
- Structure
-
- IUPAC Name
- 2-fluoro-3,6-dimethoxy-benzaldehyde
- InChI
- InChI=1S/C9H9FO3/c1-12-7-3-4-8(13-2)9(10)6(7)5-11/h3-5H,1-2H3
- InChI Key
- LNPHQRXMWZSAHH-UHFFFAOYSA-N
- SMILES
- COc1ccc(OC)c(C=O)c1F
- Source
- ZINC000039038852
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 1.798 |
| LogS | -2.211 | LogD | 1.624 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.979 | Caco-2 | -4.414 |
| MDCK | -4.695 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.206 | PPB | 86.01 |
| VD | 0.907 | Fu | 1.119 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.584 |
| CYP2A6 substrate | 0.703 | CYP2B6 substrate | 0.547 |
| CYP2C19 inhibitor | 0.843 | CYP2C19 substrate | 0.711 |
| CYP2C8 substrate | 0.65 | CYP2C9 inhibitor | 0.467 |
| CYP2C9 substrate | 0.967 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.644 | CYP2E1 substrate | 0.851 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.2 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.836 | CL | 8.27 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.053 | Hepatotoxicity | 0.481 |
| Mutagenicity | 0.163 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.065 | Skin Sensitization | 0.82 |
| Carcinogenicity | 0.763 | Eye Corrosion | 0.988 |
| Eye Irritation | 0.949 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.943 | IGC50 | 3.129 |
| LC50FM | 4.298 | LC50DM | 5.293 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.314 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.015 | NR-Aromatase | 0.341 |
| NR-ER | 0.203 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.347 | SR-ARE | 0.066 |
| SR-ATAD5 | 0.644 | SR-HSE | 0.079 |
| SR-MMP | 0.045 | SR-p53 | 0.592 |
Similar covalent drugs
No similar covalent drugs found for this compound.