Select a section from the left sidebar
Octahydrosiphonochalyne
- Family: Animalia - Callyspongiidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Polyacetylene
| Canonical Smiles | C#CCCCCCCCCCCCC#CCCC/C=C/C#C |
|---|---|
| InChI | InChI=1S/C22H32/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16,18-22H2/b7-5+ |
| InChIKey | YBFDEMZEWRINKR-FNORWQNLSA-N |
| Formula | C22H32 |
| HBA | 0 |
| HBD | 0 |
| MW | 296.5 |
| Rotatable Bonds | 13 |
| TPSA | 0.0 |
| LogP | 6.27 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.64 |
| Exact Mass | 296.25 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Callyspongia species | Callyspongiidae | Animalia | 178537 |
Showing of synonyms
Octahydrosiphonochalyne
Pubchem:
101063466
No compound-protein relationship available.
No scaffolds available.
Anticancer
Absorption
- Caco-2 (logPapp)
- -4.62
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.16
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.78
- Plasma Protein Binding
- 49.68
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- 0.46
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.63
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.39
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.92
- 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
- Toxic
- T. Pyriformis
- 7.59
- Rat (Acute)
- 1.55
- Rat (Chronic Oral)
- 3.06
- Fathead Minnow
- 4.75
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 376.21
- Hydration Free Energy
- 1.03
- Log(D) at pH=7.4
- 5.04
- Log(P)
- 7.68
- Log S
- -5.95
- Log(Vapor Pressure)
- -6.7
- Melting Point
- 18.96
- pKa Acid
- 11.5
- pKa Basic
- 5.32
No predicted protein targets found for this compound.