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7beta-hydroxy-1-methylene-8alpha-pyrrolizidine N-oxide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | O[C@@H]1CCN2[C@H]1C(=C)CC2 |
|---|---|
| InChI | InChI=1S/C8H13NO/c1-6-2-4-9-5-3-7(10)8(6)9/h7-8,10H,1-5H2/t7-,8+/m1/s1 |
| InChIKey | OVTJHGIWYOOHFS-SFYZADRCSA-N |
| Formula | C8H13NO |
| HBA | 2 |
| HBD | 1 |
| MW | 139.2 |
| Rotatable Bonds | 0 |
| TPSA | 23.47 |
| LogP | 0.38 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 139.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Senecio schweinfurthii | Asteraceae | Plantae | 1886456 |
Showing of synonyms
7beta-hydroxy-1-methylene-8alpha-pyrrolizidine N-oxide
No compound-protein relationship available.
SMILES: C=C1CCN(C12)CCC2
Level: 0
Mol. Weight: 139.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.02
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.93
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.58
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.02
- Plasma Protein Binding
- 22.9
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-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
- 9.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.46
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.51
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.34
- 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
- 1.06
- Rat (Acute)
- 2.13
- Rat (Chronic Oral)
- 1.63
- Fathead Minnow
- 3.06
- 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
- 243.74
- Hydration Free Energy
- -8.18
- Log(D) at pH=7.4
- -0.35
- Log(P)
- 0.57
- Log S
- 0.31
- Log(Vapor Pressure)
- -2.48
- Melting Point
- 70.01
- pKa Acid
- 11.17
- pKa Basic
- 9.22
No predicted protein targets found for this compound.