Select a section from the left sidebar
Tropine
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | OC1C[C@@H]2CC[C@H](C1)N2C |
|---|---|
| InChI | InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8? |
| InChIKey | CYHOMWAPJJPNMW-DHBOJHSNSA-N |
| Formula | C8H15NO |
| HBA | 2 |
| HBD | 1 |
| MW | 141.21 |
| Rotatable Bonds | 0 |
| TPSA | 23.47 |
| LogP | 0.6 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 141.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Datura stramonium | Solanaceae | Plantae | 4076 |
Showing of synonyms
Tropine
Pseudotropine
135-97-7
Pseudotropanol
120-29-6
3-Pseudotropanol
Psi-Tropine
3beta-Tropanol
3-exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol
Tropanol
3-beta-Tropanol
Exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
1alphaH,5alphaH-Tropan-3beta-ol
8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, (3-endo)-
Tropan-3beta-ol
3-alpha-Tropanol
Endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
(3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
Tropine, 98%
8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, (3-exo)-
MFCD00005551
3alpha-Tropanol
7YXR19M72Y
L9Q7Z9D09L
DTXSID2049399
CHEBI:15742
1alphaH,5alphaH-Tropan-3alpha-ol
NSC 43871
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
(1R,3s,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
1-alpha-H,5-alpha-H-Tropan-3-beta-ol
CAS-120-29-6
Exo-8-Methyl-8-azabicyclo(3.2.1)octan-3-ol
5-21-01-00219 (Beilstein Handbook Reference)
(3-endo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, (3-endo)-
3.beta.-Tropanol
3ss-Tropanol
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, exo-
ENDO-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-OL
UNII-L9Q7Z9D09L
Beta-Tropine
8-AZABICYCLO(3.2.1)OCTAN-3-OL, 8-METHYL-, (3-EXO)-
2,3-Dihydro-3alpha-hydroxytropidine
NSC 43870
NSC-43870
NSC-43871
Rel-Tropine
Tropan-3alpha-ol
Tropane-3beta-ol
Tropan-3a-ol
1-alpha-H,5-alpha-H-Tropan-3-alpha-ol
Tropisetron Hydrochloride Imp. A (EP)
Tropisetron Imp. A (EP)
(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-ol
Tropisetron Hydrochloride Impurity A
Tropisetron Impurity A
EINECS 205-226-5
Tropine (Standard)
MFCD00078060
Tropan-3.beta.-ol
Tropan-3.alpha.-ol
BRN 0080189
.ALPHA.-TROPINE
.PSI.-TROPINE
TROPINE [MI]
PSEUDOTROPINE [MI]
UNII-7YXR19M72Y
SCHEMBL64824
Rel-(1R,3s,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol
SCHEMBL100196
SCHEMBL745726
TROPINE [EP IMPURITY]
(5S,1R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CHEMBL1235490
CHEMBL1356617
DTXCID9029358
CHEBI:15884
HY-N7061R
CYHOMWAPJJPNMW-JIGDXULJSA-N
Tropine, >=97.0% (NT)
DTXSID501026533
HMS3886K07
(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-ol (Tropine)
STR03114
EINECS 204-384-2
Tox21_202725
S4969
AKOS005137976
AKOS006273567
AKOS024282706
CCG-266157
DB04026
FT55184
PS-4234
Tropine 100 microg/mL in Acetonitrile
BRN 0080188
NCGC00016370-01
NCGC00260273-01
AS-15140
DS-17896
8-Methyl-8-azabicyclo[3.2.1]-3-octanol
AI3-52686
C1505
CS-0078616
NS00015118
NS00073198
Pseudotropine 100 microg/mL in Acetonitrile
T0534
A11753
F10571
EN300-6474754
EN300-7054544
AA-516/25000138
A-804485
Q2467410
Q3409892
Tropine, European Pharmacopoeia (EP) Reference Standard
Z1741970166
TROPISETRON HYDROCHLORIDE IMPURITY A [EP IMPURITY]
CPRiL:
47683
SMILES: C12CCC(N2)CCC1
Level: 0
Mol. Weight: 141.21 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.1
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.81
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.54
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.07
- Plasma Protein Binding
- 20.3
- 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
- 9.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.62
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.7
- 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
- 0.25
- Rat (Acute)
- 1.63
- Rat (Chronic Oral)
- 1.62
- Fathead Minnow
- 2.62
- 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
- 228.91
- Hydration Free Energy
- -8.2
- Log(D) at pH=7.4
- -1.18
- Log(P)
- -0.2
- Log S
- 0.35
- Log(Vapor Pressure)
- -2.41
- Melting Point
- 103.3
- pKa Acid
- 11.77
- pKa Basic
- 10.48
No predicted protein targets found for this compound.