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Bicyclo[1.1.1]pentane-1,3-dithiol
- Family: Plantae - Cannabaceae
- Kingdom: Plantae
- Class: Cycloalkane
| Canonical Smiles | SC12CC(C1)(C2)S |
|---|---|
| InChI | InChI=1S/C5H8S2/c6-4-1-5(7,2-4)3-4/h6-7H,1-3H2 |
| InChIKey | GPRLRVZKXDUXMD-UHFFFAOYSA-N |
| Formula | C5H8S2 |
| HBA | 2 |
| HBD | 2 |
| MW | 132.25 |
| Rotatable Bonds | 0 |
| TPSA | 0.0 |
| LogP | 1.52 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 132.01 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Celtis africana | Cannabaceae | Plantae | 266494 |
Showing of synonyms
Bicyclo[1.1.1]pentane-1,3-dithiol
115092-72-3
- Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]
Pubchem:
14173146
Cas:
115092-72-3
No compound-protein relationship available.
SMILES: C12CC(C1)C2
Level: 0
Mol. Weight: 132.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.82
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.980
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.320
- Plasma Protein Binding
- 20.26
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-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
- 14.660
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.170
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.580
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.930
- 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
- 2.870
- Rat (Acute)
- 2.200
- Rat (Chronic Oral)
- 0.850
- Fathead Minnow
- 3.300
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 184.070
- Hydration Free Energy
- -2.870
- Log(D) at pH=7.4
- 2.670
- Log(P)
- 1.91
- Log S
- -1.71
- Log(Vapor Pressure)
- -0.7
- Melting Point
- 87.87
- pKa Acid
- 5.52
- pKa Basic
- 4.92
No predicted protein targets found for this compound.