Compound information
- Natural Products
- ZC727406
- Molecular Formula
- C10H7NO
- Molecular Weight
- 157.052763844 g/mol
- Structure
-
- IUPAC Name
- isoquinoline-5-carbaldehyde
- InChI
- InChI=1S/C10H7NO/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-7H
- InChI Key
- ILRSABOCKMOFGW-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2cnccc12
- Source
- ZINC000002530025
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.96 Å2 | LogP | 1.514 |
| LogS | -1.937 | LogD | 1.247 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.969 | Caco-2 | -4.515 |
| MDCK | -4.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 52.523 |
| VD | 1.726 | Fu | 0.542 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.863 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.631 | CYP2C19 substrate | 0.679 |
| CYP2C8 substrate | 0.623 | CYP2C9 inhibitor | 0.338 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.597 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.317 | CYP3A4 substrate | 0.733 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.597 | CL | 9.446 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.907 |
| Mutagenicity | 0.3 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.241 | Skin Sensitization | 0.586 |
| Carcinogenicity | 0.279 | Eye Corrosion | 0.625 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.955 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.447 | IGC50 | 3.19 |
| LC50FM | 4.499 | LC50DM | 4.078 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.126 | NR-AR-LBD | 0.633 |
| NR-AhR | 0.782 | NR-Aromatase | 0.156 |
| NR-ER | 0.475 | NR-ER-LBD | 0.442 |
| NR-PPAR-gamma | 0.839 | SR-ARE | 0.193 |
| SR-ATAD5 | 0.72 | SR-HSE | 0.507 |
| SR-MMP | 0.373 | SR-p53 | 0.838 |
Similar covalent drugs
No similar covalent drugs found for this compound.