Compound information
- Natural Products
- ZC728426
- Molecular Formula
- C10H7NO
- Molecular Weight
- 157.052763844 g/mol
- Structure
-
- IUPAC Name
- isoquinoline-8-carbaldehyde
- InChI
- InChI=1S/C10H7NO/c12-7-9-3-1-2-8-4-5-11-6-10(8)9/h1-7H
- InChI Key
- KPYBESJNSLIHRF-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2ccncc12
- Source
- ZINC000014983099
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 | 1.576 |
| LogS | -2.027 | LogD | 1.316 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.974 | Caco-2 | -4.516 |
| MDCK | -4.55 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 53.825 |
| VD | 1.777 | Fu | 0.571 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.854 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.572 | CYP2C19 substrate | 0.698 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.439 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.102 |
| CYP2D6 substrate | 0.595 | CYP2E1 substrate | 0.952 |
| CYP3A4 inhibitor | 0.213 | CYP3A4 substrate | 0.743 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.574 | CL | 9.229 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.052 | Hepatotoxicity | 0.931 |
| Mutagenicity | 0.159 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.205 | Skin Sensitization | 0.663 |
| Carcinogenicity | 0.338 | Eye Corrosion | 0.591 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.452 | IGC50 | 3.237 |
| LC50FM | 4.437 | LC50DM | 4.19 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.125 | NR-AR-LBD | 0.608 |
| NR-AhR | 0.755 | NR-Aromatase | 0.134 |
| NR-ER | 0.464 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.838 | SR-ARE | 0.166 |
| SR-ATAD5 | 0.717 | SR-HSE | 0.452 |
| SR-MMP | 0.35 | SR-p53 | 0.839 |
Similar covalent drugs
No similar covalent drugs found for this compound.