Select a section from the left sidebar
Cis-9-oxabicyclo-[6.1.0]-non-2-yne
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Cycloalkyne
| Canonical Smiles | [C@H]12C#CCCCC[C@H]1O2 |
|---|---|
| InChI | InChI=1S/C8H10O/c1-2-4-6-8-7(9-8)5-3-1/h7-8H,1-3,5H2/t7-,8+/m1/s1 |
| InChIKey | CEMLFBUFGDHDTB-SFYZADRCSA-N |
| Formula | C8H10O |
| HBA | 1 |
| HBD | 0 |
| MW | 122.17 |
| Rotatable Bonds | 0 |
| TPSA | 12.53 |
| LogP | 1.33 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 122.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Senecio serratuloides | Asteraceae | Plantae | 2976806 |
Showing of synonyms
Cis-9-oxabicyclo-[6.1.0]-non-2-yne
- Tata CM, Ndinteh D, et al. (2020). Fractionation and bioassay-guided isolation of antihypertensive components of Senecio serratuloides. Cogent Medicine,2020 , 7(1). [View]
Pubchem:
21602503
No compound-protein relationship available.
SMILES: C12C(O2)CCCCC#C1
Level: 0
Mol. Weight: 122.17 g/mol
Antihypertensive
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.92
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.9
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.01
- Plasma Protein Binding
- 7.93
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 12.29
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.96
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.19
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.78
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.96
- Rat (Acute)
- 1.98
- Rat (Chronic Oral)
- 1.35
- Fathead Minnow
- 3.83
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 198.46
- Hydration Free Energy
- -3.32
- Log(D) at pH=7.4
- 1.36
- Log(P)
- 2.05
- Log S
- -1.23
- Log(Vapor Pressure)
- -0.44
- Melting Point
- -3.62
- pKa Acid
- 9.93
- pKa Basic
- 3.22
No predicted protein targets found for this compound.