Compound information
- Natural Products
- ZC170440
- Molecular Formula
- C9H7NO2
- Molecular Weight
- 161.047678464 g/mol
- Structure
-
- IUPAC Name
- 2-(5-formyl-2-hydroxy-phenyl)acetonitrile
- InChI
- InChI=1S/C9H7NO2/c10-4-3-8-5-7(6-11)1-2-9(8)12/h1-2,5-6,12H,3H2
- InChI Key
- XGHQPWKENUDRAI-UHFFFAOYSA-N
- SMILES
- N#CCc1cc(C=O)ccc1O
- Source
- ZINC000225720796
Warheads
- Nitrile
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.09 Å2 | LogP | 0.758 |
| LogS | -2.022 | LogD | 0.879 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.503 |
| HIA | 0.884 | F20 % | 0.84 |
| F30 % | 0.627 | Caco-2 | -4.603 |
| MDCK | -5.544 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.885 | PPB | 83.407 |
| VD | 0.718 | Fu | 0.371 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.922 | CYP1A2 substrate | 0.648 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.076 | CYP2C19 substrate | 0.637 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.285 | CYP2E1 substrate | 0.626 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.139 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.935 | CL | 12.146 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.15 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.35 | Skin Sensitization | 0.07 |
| Carcinogenicity | 0.416 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.585 | IGC50 | 3.034 |
| LC50FM | 4.149 | LC50DM | 3.522 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.603 |
| NR-AhR | 0.017 | NR-Aromatase | 0.043 |
| NR-ER | 0.39 | NR-ER-LBD | 0.587 |
| NR-PPAR-gamma | 0.669 | SR-ARE | 0.342 |
| SR-ATAD5 | 0.71 | SR-HSE | 0.229 |
| SR-MMP | 0.123 | SR-p53 | 0.277 |
Similar covalent drugs
No similar covalent drugs found for this compound.