Compound information
- Natural Products
- ZC165025
- Molecular Formula
- C8H5ClO2
- Molecular Weight
- 167.99780708 g/mol
- Structure
-
- IUPAC Name
- 3-formylbenzoyl chloride
- InChI
- InChI=1S/C8H5ClO2/c9-8(11)7-3-1-2-6(4-7)5-10/h1-5H
- InChI Key
- LNRRJKXBZVUZHJ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(C(=O)Cl)c1
- Source
- ZINC000034511909
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 | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.855 |
| LogS | -2.796 | LogD | 1.507 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.959 | Caco-2 | -4.391 |
| MDCK | -4.505 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 54.575 |
| VD | 0.839 | Fu | 0.289 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.653 |
| CYP2A6 substrate | 0.883 | CYP2B6 substrate | 0.786 |
| CYP2C19 inhibitor | 0.447 | CYP2C19 substrate | 0.623 |
| CYP2C8 substrate | 0.549 | CYP2C9 inhibitor | 0.146 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.352 | CYP2E1 substrate | 0.973 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.305 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.719 | CL | 6.534 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.219 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.94 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.205 | Skin Sensitization | 0.918 |
| Carcinogenicity | 0.826 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.994 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.173 | IGC50 | 3.68 |
| LC50FM | 4.644 | LC50DM | 4.52 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.086 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.004 | NR-Aromatase | 0.047 |
| NR-ER | 0.223 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.282 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.565 | SR-HSE | 0.068 |
| SR-MMP | 0.008 | SR-p53 | 0.11 |
Similar covalent drugs
No similar covalent drugs found for this compound.