Guaiazulene Details
:
IUPAC Name
1,4-dimethyl-7-propan-2-ylazulene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
faintly sweet, and earthy odor
Physical and Chemical properties
| PUBCHEM ID | 3515 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 198.30 |
| Molecular Formula | C15H18 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 8 |
| IUPAC Name | 1,4-dimethyl-7-propan-2-ylazulene |
| Canonical SMILES | CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C |
| PUBCHEM IUPAC INCHIKEY | FWKQNCXZGNBPFD-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 4.8 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 4.905 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.364991 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | TRUE |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-inflammatory | 15 | 36573597 | Guaiazulene | |
| 2 | Anti-virus | 2 | 36573597 | Guaiazulene |
Compound Image
2D Structure
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