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Aikupikanyne A
- Family: Animalia - Callyspongiidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Polyacetylene
| Canonical Smiles | C#CCCCCCCC#CC#CCCC/C=C/C#C |
|---|---|
| InChI | InChI=1S/C19H22/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h1-2,5,7H,6,8-14,16H2/b7-5+ |
| InChIKey | YAIWKDHSFYJROB-FNORWQNLSA-N |
| Formula | C19H22 |
| HBA | 0 |
| HBD | 0 |
| MW | 250.38 |
| Rotatable Bonds | 8 |
| TPSA | 0.0 |
| LogP | 4.33 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.47 |
| Exact Mass | 250.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Callyspongia species | Callyspongiidae | Animalia | 178537 |
Showing of synonyms
Aikupikanyne A
Pubchem:
101063464
No compound-protein relationship available.
No scaffolds available.
Anticancer
Absorption
- Caco-2 (logPapp)
- -4.16
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.26
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.86
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.52
- Plasma Protein Binding
- 50.52
- 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
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.3
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.95
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.87
- 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
- 7.26
- Rat (Acute)
- 2.23
- Rat (Chronic Oral)
- 2.64
- 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
- 354.79
- Hydration Free Energy
- 0.96
- Log(D) at pH=7.4
- 4.43
- Log(P)
- 6.5
- Log S
- -4.99
- Log(Vapor Pressure)
- -5.38
- Melting Point
- 12.6
- pKa Acid
- 11.19
- pKa Basic
- 3.42
No predicted protein targets found for this compound.