Compound information
- Natural Products
- ZC180368
- Molecular Formula
- C11H8N2O
- Molecular Weight
- 184.063662876 g/mol
- Structure
-
- IUPAC Name
- 3-pyrimidin-2-ylbenzaldehyde
- InChI
- InChI=1S/C11H8N2O/c14-8-9-3-1-4-10(7-9)11-12-5-2-6-13-11/h1-8H
- InChI Key
- ZBAZYPXXIVHUFO-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2ncccn2)c1
- Source
- ZINC000012370556
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 42.85 Å2 | LogP | 1.455 |
| LogS | -2.062 | LogD | 1.264 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.079 | Pgp substrate | 0.007 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.977 | Caco-2 | -4.444 |
| MDCK | -4.597 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.957 | PPB | 50.166 |
| VD | 1.309 | Fu | 0.399 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.629 | CYP2B6 substrate | 0.808 |
| CYP2C19 inhibitor | 0.625 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.561 | CYP2C9 inhibitor | 0.112 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.098 |
| CYP2D6 substrate | 0.344 | CYP2E1 substrate | 0.775 |
| CYP3A4 inhibitor | 0.093 | CYP3A4 substrate | 0.527 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.659 | CL | 8.664 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.554 | Rat Oral Acute Toxicity | 0.085 |
| FDAMDD | 0.047 | Skin Sensitization | 0.659 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.148 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.962 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.538 | IGC50 | 2.822 |
| LC50FM | 3.407 | LC50DM | 4.602 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.008 | NR-Aromatase | 0.053 |
| NR-ER | 0.45 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.542 | SR-ARE | 0.056 |
| SR-ATAD5 | 0.674 | SR-HSE | 0.12 |
| SR-MMP | 0.042 | SR-p53 | 0.18 |
Similar covalent drugs
No similar covalent drugs found for this compound.