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Tropinone
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | CN1C2CCC1CC(=O)C2 |
|---|---|
| InChI | InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 |
| InChIKey | QQXLDOJGLXJCSE-UHFFFAOYSA-N |
| Formula | C8H13NO |
| HBA | 2 |
| HBD | 0 |
| MW | 139.2 |
| Rotatable Bonds | 0 |
| TPSA | 20.31 |
| LogP | 0.81 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| 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
Tropinone
532-24-1
8-Methyl-8-azabicyclo[3.2.1]octan-3-one
3-Tropanone
Tropanone
Tropanon
8-Azabicyclo[3.2.1]octan-3-one, 8-methyl-
3-Tropinone
Tropinon
1.alpha.H,5.alpha.H-Tropan-3-one
NSC 118012
Tropionone
8-Methyl-8-azabicyclo(3.2.1)octan-3-one
8-Azabicyclo(3.2.1)octan-3-one, 8-methyl-
1alphaH,5alphaH-Tropan-3-one
MFCD00005549
2A8CC8KA5F
NSC-118012
EINECS 208-530-6
Tropinone (Standard)
1Ah,5ah-tropan-3-one
UNII-2A8CC8KA5F
SCHEMBL113383
HY-Y0135R
DTXSID30862133
HMS3604E08
HY-Y0135
STR05973
BBL033682
NSC118012
S5687
STL370340
AKOS009156701
AC-1978
CS-W019976
FT30845
PS-4518
NS00015331
8-methyl-8-aza-bicyclo[3.2.1]octan-3-one
8-methyl-8-azabicyclo-[3.2.1]octan-3-one
8-methyl-8-azabicyclo[3.2.1]-octan-3-one
EN300-36457
C00783
36EBAD2F-EED9-45EC-ABD8-2561A0A1AC8A
F0001-1371
Z362847958
Pubchem:
79038
Cas:
532-24-1
Gnps:
CCMSLIB00000220937
Kegg Ligand:
C00783
Nmrshiftdb2:
10022547
Comptox:
DTXSID30862133
CPRiL:
78608
SMILES: C12CCC(N2)CC(=O)C1
Level: 0
Mol. Weight: 139.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.75
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.2
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.4
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.06
- Plasma Protein Binding
- 10.04
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- 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
- 11.22
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.45
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.61
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.04
- 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
- 3.08
- Rat (Acute)
- 2.17
- Rat (Chronic Oral)
- 1.47
- Fathead Minnow
- 3.11
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 232.3
- Hydration Free Energy
- -7.29
- Log(D) at pH=7.4
- -1.37
- Log(P)
- -0.39
- Log S
- 0.7
- Log(Vapor Pressure)
- -1.7
- Melting Point
- 54.47
- pKa Acid
- 10.3
- pKa Basic
- 6.05
No predicted protein targets found for this compound.