Compound information
- Natural Products
- ZC2379099
- Molecular Formula
- C20H16O3
- Molecular Weight
- 304.109944372 g/mol
- Structure
-
- IUPAC Name
- 4-(4-benzyloxyphenyl)-2-hydroxy-benzaldehyde
- InChI
- InChI=1S/C20H16O3/c21-13-18-7-6-17(12-20(18)22)16-8-10-19(11-9-16)23-14-15-4-2-1-3-5-15/h1-13,22H,14H2
- InChI Key
- FMLOKAZPMXJPQK-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1O
- Source
- ZINC000065342186
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 4.573 |
| LogS | -5.573 | LogD | 3.747 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.637 |
| HIA | 0.957 | F20 % | 0.991 |
| F30 % | 0.893 | Caco-2 | -4.702 |
| MDCK | -4.853 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 99.805 |
| VD | 1.114 | Fu | 1.864 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.435 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.801 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.79 | CYP2C9 inhibitor | 0.703 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.859 | CYP2E1 substrate | 0.473 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.908 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.475 | CL | 10.603 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.788 |
| Mutagenicity | 0.054 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.395 | Skin Sensitization | 0.843 |
| Carcinogenicity | 0.495 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.112 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.923 | IGC50 | 5.38 |
| LC50FM | 5.774 | LC50DM | 5.875 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.619 | NR-AR-LBD | 0.614 |
| NR-AhR | 0.798 | NR-Aromatase | 0.362 |
| NR-ER | 0.921 | NR-ER-LBD | 0.873 |
| NR-PPAR-gamma | 0.956 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.863 | SR-HSE | 0.795 |
| SR-MMP | 0.954 | SR-p53 | 0.845 |
Similar covalent drugs
No similar covalent drugs found for this compound.