Compound information
- Natural Products
- ZC181050
- Molecular Formula
- C7H5ClO2
- Molecular Weight
- 155.99780708 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H5ClO2/c8-7-5(4-9)2-1-3-6(7)10/h1-4,10H
- InChI Key
- SEEAPLJEIJXFFU-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(O)c1Cl
- Source
- ZINC000012956540
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 1.735 |
| LogS | -1.374 | LogD | 1.295 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.995 |
| F30 % | 0.977 | Caco-2 | -4.648 |
| MDCK | -4.54 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.827 | PPB | 86.594 |
| VD | 1.268 | Fu | 1.163 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.739 | CYP1A2 substrate | 0.527 |
| CYP2A6 substrate | 0.801 | CYP2B6 substrate | 0.595 |
| CYP2C19 inhibitor | 0.359 | CYP2C19 substrate | 0.464 |
| CYP2C8 substrate | 0.586 | CYP2C9 inhibitor | 0.542 |
| CYP2C9 substrate | 0.153 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.17 | CYP2E1 substrate | 0.915 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.07 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.929 | CL | 12.641 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.69 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.123 |
| FDAMDD | 0.163 | Skin Sensitization | 0.304 |
| Carcinogenicity | 0.433 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.438 | IGC50 | 3.567 |
| LC50FM | 4.263 | LC50DM | 4.784 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.176 | NR-AR-LBD | 0.401 |
| NR-AhR | 0.115 | NR-Aromatase | 0.094 |
| NR-ER | 0.487 | NR-ER-LBD | 0.556 |
| NR-PPAR-gamma | 0.804 | SR-ARE | 0.498 |
| SR-ATAD5 | 0.701 | SR-HSE | 0.566 |
| SR-MMP | 0.775 | SR-p53 | 0.716 |
Similar covalent drugs
No similar covalent drugs found for this compound.