Compound information
- Natural Products
- ZC1086454
- Molecular Formula
- C14H10O2
- Molecular Weight
- 210.06807956 g/mol
- Structure
-
- IUPAC Name
- 3-(3-formylphenyl)benzaldehyde
- InChI
- InChI=1S/C14H10O2/c15-9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)10-16/h1-10H
- InChI Key
- KRCLRHSEMGXKMY-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2cccc(C=O)c2)c1
- Source
- ZINC000006221011
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 | 3.171 |
| LogS | -3.805 | LogD | 2.937 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.027 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.955 | Caco-2 | -4.575 |
| MDCK | -4.706 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.263 | PPB | 49.679 |
| VD | 1.087 | Fu | 1.295 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.499 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.722 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.502 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.119 |
| CYP2D6 substrate | 0.641 | CYP2E1 substrate | 0.958 |
| CYP3A4 inhibitor | 0.223 | CYP3A4 substrate | 0.702 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.605 | CL | 7.198 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.412 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.157 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.481 | Skin Sensitization | 0.033 |
| Carcinogenicity | 0.375 | Eye Corrosion | 0.091 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.491 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.229 | IGC50 | 4.007 |
| LC50FM | 5.477 | LC50DM | 5.452 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.404 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.006 | NR-Aromatase | 0.049 |
| NR-ER | 0.747 | NR-ER-LBD | 0.517 |
| NR-PPAR-gamma | 0.828 | SR-ARE | 0.203 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.062 |
| SR-MMP | 0.287 | SR-p53 | 0.479 |
Similar covalent drugs
No similar covalent drugs found for this compound.