Isoquinoline
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Isoquinoline |
| CAS number | 119-65-3 |
| COE number | 487 |
| JECFA number | 1303 |
| Flavouring type | substances |
| FL No. | 14.001 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8405 |
| IUPAC Name | isoquinoline |
| InChI | InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H |
| InChI Key | AWJUIBRHMBBTKR-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C=NC=CC2=C1 |
| Molecular Formula | C9H7N |
| Wikipedia | isoquinoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 129.162 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 111.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B y A A A A A A A A A A A A A A A A A A A A A A A A A A A 8 Q A A A A A A A A A C x 8 A A A H A A A A A A A D A D B G g Q 8 g N I I E A C g A j B n R A C C g C A x A i A I 2 C A 4 Z J g I I O L A k Z G E I A h g g A D I y A c Q g I A O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 12.9 |
| Monoisotopic Mass | 129.058 |
| Exact Mass | 129.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9831 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.8070 |
| P-glycoprotein Substrate | Non-substrate | 0.7451 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9675 |
| Non-inhibitor | 0.9704 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7623 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6283 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8446 |
| CYP450 2D6 Substrate | Non-substrate | 0.8608 |
| CYP450 3A4 Substrate | Non-substrate | 0.7764 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9283 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6012 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5080 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8223 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5818 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5718 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9201 |
| Non-inhibitor | 0.8633 | |
| AMES Toxicity | AMES toxic | 0.9108 |
| Carcinogens | Non-carcinogens | 0.9122 |
| Fish Toxicity | High FHMT | 0.5875 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8278 |
| Honey Bee Toxicity | High HBT | 0.6080 |
| Biodegradation | Not ready biodegradable | 0.6519 |
| Acute Oral Toxicity | II | 0.7518 |
| Carcinogenicity (Three-class) | Non-required | 0.5977 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7193 | LogS |
| Caco-2 Permeability | 1.8350 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5237 | LD50, mol/kg |
| Fish Toxicity | 1.6984 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3891 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolines and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinoline - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. |
From ClassyFire