Select a section from the left sidebar
3-acetoxytropane
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | CC(=O)OC1C[C@@H]2CC[C@H](C1)N2C |
|---|---|
| InChI | InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10? |
| InChIKey | MDIDMOWWLBGYPG-ULKQDVFKSA-N |
| Formula | C10H17NO2 |
| HBA | 3 |
| HBD | 0 |
| MW | 183.25 |
| Rotatable Bonds | 1 |
| TPSA | 29.54 |
| LogP | 1.17 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 183.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Datura stramonium | Solanaceae | Plantae | 4076 |
Showing of synonyms
3-acetoxytropane
O-acetyltropine
Acetyltropine
3-Acetyltropine
3423-27-6
(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl acetate
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
Endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol acetate (ester)
Tropyl acetate
3b-acetoxytropane
3a-acetoxyltropane
3-Acetylpseudotropine
C12453
3.alpha.-Acetoxytropane
Tropine acetate (ester)
SCHEMBL7350557
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, acetate (ester), endo-
SCHEMBL14685648
CHEBI:31170
3-Acetoxytropane (Acetyltropine)
MDIDMOWWLBGYPG-ILWJIGKKSA-N
MDIDMOWWLBGYPG-MYJAWHEDSA-N
MDIDMOWWLBGYPG-ULKQDVFKSA-N
DTXSID501317613
NS00094400
Q27114192
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl acetate
No compound-protein relationship available.
SMILES: C12CCC(N2)CCC1
Level: 0
Mol. Weight: 183.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.08
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.32
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.34
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.14
- Plasma Protein Binding
- 14.85
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.16
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.49
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.6
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.72
- 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
- 0.58
- Rat (Acute)
- 1.77
- Rat (Chronic Oral)
- 1.54
- Fathead Minnow
- 3.48
- 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
- 235.83
- Hydration Free Energy
- -7.0
- Log(D) at pH=7.4
- -0.56
- Log(P)
- 0.91
- Log S
- -0.28
- Log(Vapor Pressure)
- -2.41
- Melting Point
- 80.07
- pKa Acid
- 9.54
- pKa Basic
- 8.57
No predicted protein targets found for this compound.