Compound information
- Natural Products
- ZC71913
- Molecular Formula
- C8H7NO3
- Molecular Weight
- 165.042593084 g/mol
- Structure
-
- IUPAC Name
- 5-formyl-2-hydroxy-benzamide
- InChI
- InChI=1S/C8H7NO3/c9-8(12)6-3-5(4-10)1-2-7(6)11/h1-4,11H,(H2,9,12)
- InChI Key
- UIFAWCVGHFXLDS-UHFFFAOYSA-N
- SMILES
- NC(=O)c1cc(C=O)ccc1O
- Source
- ZINC000039147628
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 80.39 Å2 | LogP | 0.894 |
| LogS | -2.485 | LogD | 0.663 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.074 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.864 | Caco-2 | -4.647 |
| MDCK | -5.318 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.855 | PPB | 74.816 |
| VD | 1.113 | Fu | 0.273 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.539 |
| CYP2A6 substrate | 0.68 | CYP2B6 substrate | 0.542 |
| CYP2C19 inhibitor | 0.021 | CYP2C19 substrate | 0.453 |
| CYP2C8 substrate | 0.437 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.055 | CYP2E1 substrate | 0.917 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.043 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.642 | CL | 9.027 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.042 | Hepatotoxicity | 0.228 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.092 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.16 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.314 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.46 | IGC50 | 3.148 |
| LC50FM | 3.593 | LC50DM | 2.579 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.01 | NR-Aromatase | 0.042 |
| NR-ER | 0.379 | NR-ER-LBD | 0.524 |
| NR-PPAR-gamma | 0.669 | SR-ARE | 0.439 |
| SR-ATAD5 | 0.665 | SR-HSE | 0.138 |
| SR-MMP | 0.035 | SR-p53 | 0.152 |
Similar covalent drugs
No similar covalent drugs found for this compound.