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C27-polyacetylene
- Family: Animalia - Callyspongiidae
- Kingdom: Animalia
-
Class: Hydrocarbon
- Subclass: Polyacetylene
| Canonical Smiles | CCCCCCC#CCCCCC#CCCCCC#CCCC/C=C\C#C |
|---|---|
| InChI | InChI=1S/C27H38/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,5,7H,4,6,8-13,18-25H2,2H3/b7-5- |
| InChIKey | PGEJKFKAMOWOBK-ALCCZGGFSA-N |
| Formula | C27H38 |
| HBA | 0 |
| HBD | 0 |
| MW | 362.6 |
| Rotatable Bonds | 13 |
| TPSA | 0.0 |
| LogP | 7.45 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.63 |
| Exact Mass | 362.3 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Callyspongia aff. implexa | Callyspongiidae | Animalia | 178537 |
Showing of synonyms
C27-polyacetylene
Callimplexen A
Pubchem:
171119426
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.24
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.99
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.05
- Plasma Protein Binding
- 47.21
- 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
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.73
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.58
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.01
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.66
- 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
- 2.64
- Rat (Acute)
- 1.56
- Rat (Chronic Oral)
- 2.79
- Fathead Minnow
- 5.09
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 437.08
- Hydration Free Energy
- -1.71
- Log(D) at pH=7.4
- 4.55
- Log(P)
- 8.91
- Log S
- -6.13
- Log(Vapor Pressure)
- -7.74
- Melting Point
- -21.3
- pKa Acid
- 11.09
- pKa Basic
- 6.37
No predicted protein targets found for this compound.