Compound information
- Natural Products
- ZC1064114
- Molecular Formula
- C12H9NO
- Molecular Weight
- 183.068413908 g/mol
- Structure
-
- IUPAC Name
- 3-(4-pyridyl)benzaldehyde
- InChI
- InChI=1S/C12H9NO/c14-9-10-2-1-3-12(8-10)11-4-6-13-7-5-11/h1-9H
- InChI Key
- ANVUAAJNQXEBNM-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2ccncc2)c1
- Source
- ZINC000002583840
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.96 Å2 | LogP | 2.239 |
| LogS | -3.079 | LogD | 2.146 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.031 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.976 | Caco-2 | -4.491 |
| MDCK | -4.542 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.243 | PPB | 55.03 |
| VD | 1.276 | Fu | 0.607 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.671 | CYP2B6 substrate | 0.799 |
| CYP2C19 inhibitor | 0.845 | CYP2C19 substrate | 0.757 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.67 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.576 |
| CYP2D6 substrate | 0.528 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.203 | CYP3A4 substrate | 0.625 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.517 | CL | 9.168 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.95 |
| Mutagenicity | 0.29 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.525 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.053 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.857 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.72 | IGC50 | 3.715 |
| LC50FM | 4.502 | LC50DM | 5.349 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.189 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.024 | NR-Aromatase | 0.318 |
| NR-ER | 0.64 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.693 | SR-ARE | 0.202 |
| SR-ATAD5 | 0.702 | SR-HSE | 0.139 |
| SR-MMP | 0.074 | SR-p53 | 0.157 |
Similar covalent drugs
No similar covalent drugs found for this compound.