Compound information
- Natural Products
- ZC1070433
- Molecular Formula
- C14H10O2
- Molecular Weight
- 210.06807956 g/mol
- Structure
-
- IUPAC Name
- 2-(2-formylphenyl)benzaldehyde
- InChI
- InChI=1S/C14H10O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-10H
- InChI Key
- HJFGULDHUDIPDA-UHFFFAOYSA-N
- SMILES
- O=Cc1ccccc1-c1ccccc1C=O
- Source
- ZINC000001570746
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 | 2.95 |
| LogS | -3.604 | LogD | 2.48 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.963 | Caco-2 | -4.475 |
| MDCK | -4.448 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.708 | PPB | 85.224 |
| VD | 0.916 | Fu | 1.556 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.72 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.84 | CYP2C19 substrate | 0.71 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.927 |
| CYP2C9 substrate | 0.057 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.559 | CYP2E1 substrate | 0.735 |
| CYP3A4 inhibitor | 0.142 | CYP3A4 substrate | 0.937 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.645 | CL | 5.995 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.532 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.424 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.256 | Skin Sensitization | 0.497 |
| Carcinogenicity | 0.978 | Eye Corrosion | 0.857 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.663 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.653 | IGC50 | 4.045 |
| LC50FM | 5.571 | LC50DM | 5.663 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.629 | NR-AR-LBD | 0.638 |
| NR-AhR | 0.105 | NR-Aromatase | 0.05 |
| NR-ER | 0.784 | NR-ER-LBD | 0.622 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.183 |
| SR-ATAD5 | 0.811 | SR-HSE | 0.13 |
| SR-MMP | 0.896 | SR-p53 | 0.891 |
Similar covalent drugs
No similar covalent drugs found for this compound.