Compound information
- Natural Products
- ZC2438310
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.151809184 g/mol
- Structure
-
- IUPAC Name
- 3-[6-(3-formylphenoxy)hexoxy]benzaldehyde
- InChI
- InChI=1S/C20H22O4/c21-15-17-7-5-9-19(13-17)23-11-3-1-2-4-12-24-20-10-6-8-18(14-20)16-22/h5-10,13-16H,1-4,11-12H2
- InChI Key
- KCGFWLMCQPEAET-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(OCCCCCCOc2cccc(C=O)c2)c1
- Source
- ZINC000034552736
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 4.476 |
| LogS | -5.141 | LogD | 3.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.008 |
| HIA | 0.964 | F20 % | 0.385 |
| F30 % | 0.199 | Caco-2 | -4.785 |
| MDCK | -4.622 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.149 | PPB | 93.359 |
| VD | 0.767 | Fu | 1.655 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.932 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.392 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.961 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.715 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.735 |
| CYP2D6 substrate | 0.879 | CYP2E1 substrate | 0.907 |
| CYP3A4 inhibitor | 0.729 | CYP3A4 substrate | 0.765 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.65 | CL | 8.277 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.791 | Hepatotoxicity | 0.915 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.305 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.117 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.955 | Respiratory Toxicity | 0.227 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.802 | IGC50 | 4.532 |
| LC50FM | 4.996 | LC50DM | 5.367 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.013 | NR-Aromatase | 0.081 |
| NR-ER | 0.798 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.576 | SR-ARE | 0.547 |
| SR-ATAD5 | 0.728 | SR-HSE | 0.245 |
| SR-MMP | 0.689 | SR-p53 | 0.436 |
Similar covalent drugs
No similar covalent drugs found for this compound.