Compound information
- Natural Products
- ZC1072440
- Molecular Formula
- C14H10O2
- Molecular Weight
- 210.06807956 g/mol
- Structure
-
- IUPAC Name
- 4-(4-formylphenyl)benzaldehyde
- InChI
- InChI=1S/C14H10O2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-10H
- InChI Key
- FEHLIYXNTWAEBQ-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccc(C=O)cc2)cc1
- Source
- ZINC000002041311
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.083 |
| LogS | -4.166 | LogD | 2.718 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.864 |
| HIA | 0.96 | F20 % | 0.987 |
| F30 % | 0.948 | Caco-2 | -4.473 |
| MDCK | -4.678 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.102 | PPB | 46.955 |
| VD | 1.059 | Fu | 1.296 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.738 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.363 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.722 | CYP2C9 inhibitor | 0.681 |
| CYP2C9 substrate | 0.155 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.715 | CYP2E1 substrate | 0.848 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.605 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.283 | CL | 7.261 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.541 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.234 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.348 | Skin Sensitization | 0.04 |
| Carcinogenicity | 0.942 | Eye Corrosion | 0.109 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.516 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.221 | IGC50 | 4.263 |
| LC50FM | 5.479 | LC50DM | 5.469 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.366 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.011 | NR-Aromatase | 0.045 |
| NR-ER | 0.867 | NR-ER-LBD | 0.753 |
| NR-PPAR-gamma | 0.838 | SR-ARE | 0.225 |
| SR-ATAD5 | 0.812 | SR-HSE | 0.072 |
| SR-MMP | 0.16 | SR-p53 | 0.679 |
Similar covalent drugs
No similar covalent drugs found for this compound.