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3-acetoxy-6-hydroxytropane
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | CC(=O)OC1CC2CC(C(C1)N2C)O |
|---|---|
| InChI | InChI=1S/C10H17NO3/c1-6(12)14-8-3-7-4-10(13)9(5-8)11(7)2/h7-10,13H,3-5H2,1-2H3 |
| InChIKey | IQJHMKLTWPJIHO-UHFFFAOYSA-N |
| Formula | C10H17NO3 |
| HBA | 4 |
| HBD | 1 |
| MW | 199.25 |
| Rotatable Bonds | 1 |
| TPSA | 49.77 |
| LogP | 0.15 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 199.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Datura stramonium | Solanaceae | Plantae | 4076 |
Showing of synonyms
3-acetoxy-6-hydroxytropane
3-Acetoxy-8-methyl-8-azabicyclo[3.2.1]octane-6-ol
54725-46-1
IQJHMKLTWPJIHO-UHFFFAOYSA-N
8-Azabicyclo[3.2.1]octane-3,6-diol, 8-methyl-, 3-acetate
DB-315061
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl acetate #
No compound-protein relationship available.
SMILES: C12CCC(N2)CCC1
Level: 0
Mol. Weight: 199.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.35
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.34
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.63
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.04
- Plasma Protein Binding
- 10.91
- 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
- 5.66
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.55
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.5
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.89
- Micronucleos
- Toxic
- 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
- 3.21
- Rat (Acute)
- 1.57
- Rat (Chronic Oral)
- 1.52
- Fathead Minnow
- 3.21
- 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
- 259.91
- Hydration Free Energy
- -8.38
- Log(D) at pH=7.4
- -1.21
- Log(P)
- 0.08
- Log S
- -0.21
- Log(Vapor Pressure)
- -4.58
- Melting Point
- 103.11
- pKa Acid
- 8.96
- pKa Basic
- 8.72
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Cyclomaltodextrin glucanotransferase | P05618 | CDGT_BACS0 | Bacillus sp | 3 | 0.9066 |
| Cyclomaltodextrin glucanotransferase | P05618 | CDGT_BACS0 | Bacillus sp | 3 | 0.9066 |
| Glycogen synthase | P0A6U8 | GLGA_ECOLI | Escherichia coli | 3 | 0.8749 |
| Glycogen synthase | P0A6U8 | GLGA_ECOLI | Escherichia coli | 3 | 0.8749 |
| Glycogenin-1 | P46976 | GLYG_HUMAN | Homo sapiens | 3 | 0.8525 |
| Glycogenin-1 | P46976 | GLYG_HUMAN | Homo sapiens | 3 | 0.8525 |