Compound information
- Natural Products
- ZC2771043
- Molecular Formula
- C20H14O2
- Molecular Weight
- 286.099379688 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-formylphenyl)phenyl]benzaldehyde
- InChI
- InChI=1S/C20H14O2/c21-13-15-1-5-17(6-2-15)19-9-11-20(12-10-19)18-7-3-16(14-22)4-8-18/h1-14H
- InChI Key
- YGHMZQVOFVDADV-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccc(-c3ccc(C=O)cc3)cc2)cc1
- Source
- ZINC000116811203
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 4.636 |
| LogS | -6.322 | LogD | 3.437 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.99 |
| HIA | 0.957 | F20 % | 0.984 |
| F30 % | 0.951 | Caco-2 | -4.471 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 90.612 |
| VD | 1.172 | Fu | 1.746 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.739 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.509 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.252 | CYP2C19 substrate | 0.629 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.218 |
| CYP2C9 substrate | 0.427 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.901 | CYP2E1 substrate | 0.654 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.928 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.097 | CL | 6.69 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.749 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.373 | Skin Sensitization | 0.032 |
| Carcinogenicity | 0.974 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.82 | Respiratory Toxicity | 0.215 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.486 | IGC50 | 5.064 |
| LC50FM | 4.483 | LC50DM | 5.052 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.8 | NR-AR-LBD | 0.5 |
| NR-AhR | 0.118 | NR-Aromatase | 0.303 |
| NR-ER | 0.927 | NR-ER-LBD | 0.91 |
| NR-PPAR-gamma | 0.949 | SR-ARE | 0.557 |
| SR-ATAD5 | 0.88 | SR-HSE | 0.16 |
| SR-MMP | 0.811 | SR-p53 | 0.796 |
Similar covalent drugs
No similar covalent drugs found for this compound.