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6,7-dehydrotropine
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | OC1C[C@@H]2C=C[C@H](C1)N2C |
|---|---|
| InChI | InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h2-3,6-8,10H,4-5H2,1H3/t6-,7+,8? |
| InChIKey | GXSKBBRWKUAYEJ-DHBOJHSNSA-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 | Datura stramonium | Solanaceae | Plantae | 4076 |
Showing of synonyms
6,7-dehydrotropine
SCHEMBL1091747
(3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-6-en-3-ol
22143-95-9
No compound-protein relationship available.
SMILES: C12C=CC(N2)CCC1
Level: 0
Mol. Weight: 139.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.01
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.74
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.38
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.09
- Plasma Protein Binding
- 24.77
- 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
- 7.24
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -0.17
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.77
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.7
- 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
- 0.21
- Rat (Acute)
- 1.83
- Rat (Chronic Oral)
- 1.59
- Fathead Minnow
- 2.85
- 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
- 215.82
- Hydration Free Energy
- -8.6
- Log(D) at pH=7.4
- -0.69
- Log(P)
- 0.14
- Log S
- -0.05
- Log(Vapor Pressure)
- -2.23
- Melting Point
- 94.02
- pKa Acid
- 10.17
- pKa Basic
- 9.52
No predicted protein targets found for this compound.