Compound information
- Natural Products
- ZC67870
- Molecular Formula
- C8H7NO2
- Molecular Weight
- 149.047678464 g/mol
- Structure
-
- IUPAC Name
- 2-formylbenzamide
- InChI
- InChI=1S/C8H7NO2/c9-8(11)7-4-2-1-3-6(7)5-10/h1-5H,(H2,9,11)
- InChI Key
- BIZCBYJEVMKIDD-UHFFFAOYSA-N
- SMILES
- NC(=O)c1ccccc1C=O
- Source
- ZINC000034573429
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.16 Å2 | LogP | 0.455 |
| LogS | -1.894 | LogD | 0.728 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.018 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.975 | Caco-2 | -4.513 |
| MDCK | -4.608 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 62.054 |
| VD | 1.574 | Fu | 0.22 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.472 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.557 |
| CYP2C19 inhibitor | 0.032 | CYP2C19 substrate | 0.524 |
| CYP2C8 substrate | 0.49 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.12 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.227 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.278 | CL | 6.587 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.42 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.071 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.259 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.17 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.48 | IGC50 | 2.895 |
| LC50FM | 3.549 | LC50DM | 2.453 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.092 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.008 | NR-Aromatase | 0.051 |
| NR-ER | 0.247 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.525 | SR-ARE | 0.07 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.076 |
| SR-MMP | 0.014 | SR-p53 | 0.108 |
Similar covalent drugs
No similar covalent drugs found for this compound.