Compound information
- Natural Products
- ZC172177
- Molecular Formula
- C8H5NO2
- Molecular Weight
- 147.0320284 g/mol
- Structure
-
- IUPAC Name
- 5-formyl-2-hydroxy-benzonitrile
- InChI
- InChI=1S/C8H5NO2/c9-4-7-3-6(5-10)1-2-8(7)11/h1-3,5,11H
- InChI Key
- PWQHSYDCGDVARU-UHFFFAOYSA-N
- SMILES
- N#Cc1cc(C=O)ccc1O
- Source
- ZINC000039061652
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.09 Å2 | LogP | 1.239 |
| LogS | -1.72 | LogD | 0.926 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.002 |
| HIA | 0.956 | F20 % | 0.988 |
| F30 % | 0.895 | Caco-2 | -4.827 |
| MDCK | -4.754 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 77.235 |
| VD | 0.785 | Fu | 0.574 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.404 | CYP1A2 substrate | 0.542 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.091 | CYP2C19 substrate | 0.45 |
| CYP2C8 substrate | 0.5 | CYP2C9 inhibitor | 0.174 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.078 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.043 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.937 | CL | 11.434 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.457 | Skin Sensitization | 0.067 |
| Carcinogenicity | 0.287 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.556 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.619 | IGC50 | 3.356 |
| LC50FM | 4.037 | LC50DM | 4.24 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.524 | NR-AR-LBD | 0.44 |
| NR-AhR | 0.008 | NR-Aromatase | 0.072 |
| NR-ER | 0.459 | NR-ER-LBD | 0.6 |
| NR-PPAR-gamma | 0.736 | SR-ARE | 0.221 |
| SR-ATAD5 | 0.697 | SR-HSE | 0.141 |
| SR-MMP | 0.658 | SR-p53 | 0.779 |
Similar covalent drugs
No similar covalent drugs found for this compound.