Compound information
- Natural Products
- ZC3154071
- Molecular Formula
- C28H22O4
- Molecular Weight
- 422.151809184 g/mol
- Structure
-
- IUPAC Name
- 4-[[4-[4-[(4-formylphenoxy)methyl]phenyl]phenyl]methoxy]benzaldehyde
- InChI
- InChI=1S/C28H22O4/c29-17-21-5-13-27(14-6-21)31-19-23-1-9-25(10-2-23)26-11-3-24(4-12-26)20-32-28-15-7-22(18-30)8-16-28/h1-18H,19-20H2
- InChI Key
- LDCQCRIKZIMCGL-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(OCc2ccc(-c3ccc(COc4ccc(C=O)cc4)cc3)cc2)cc1
- Source
- ZINC000044563527
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 5.303 |
| LogS | -7.011 | LogD | 3.562 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.949 |
| HIA | 0.96 | F20 % | 0.978 |
| F30 % | 0.77 | Caco-2 | -4.862 |
| MDCK | -5.224 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 95.352 |
| VD | 1.058 | Fu | 2.205 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.269 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.179 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.901 | CYP2C9 inhibitor | 0.158 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.182 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.073 | CL | 9.086 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.495 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.379 | Skin Sensitization | 0.204 |
| Carcinogenicity | 0.939 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.639 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.288 | IGC50 | 6.167 |
| LC50FM | 1.463 | LC50DM | 5.79 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.549 | NR-AR-LBD | 0.412 |
| NR-AhR | 0.138 | NR-Aromatase | 0.852 |
| NR-ER | 0.949 | NR-ER-LBD | 0.864 |
| NR-PPAR-gamma | 0.893 | SR-ARE | 0.679 |
| SR-ATAD5 | 0.875 | SR-HSE | 0.464 |
| SR-MMP | 0.82 | SR-p53 | 0.731 |
Similar covalent drugs
No similar covalent drugs found for this compound.