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Pseudotropine
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | OC1CC2CCC(C1)N2C |
|---|---|
| InChI | InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 |
| InChIKey | CYHOMWAPJJPNMW-UHFFFAOYSA-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
Pseudotropine
Tropine
8-Methyl-8-azabicyclo[3.2.1]octan-3-ol
3-Tropanol
7432-10-2
Tropanol
3alpha-Tropanol
3.alpha.-Tropanol
NSC43870
NSC43871
8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, endo-
8-Azabicyclo(3.2.1)octanol, 8-methyl-
2,3-Dihydro-3.alpha.-hydroxytropidine
1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol
2,3-Dihydro-3alpha-hydroxytropidine
NSC 43870
1-Methyl-2,5-(2-hydroxytrimethylene)pyrrolidine
3.beta.-Tropanol
1-alpha-H,5-alpha-H-Tropan-3-alpha-ol
8-Azabicyclo[3.2.1]octanol, 8-methyl-
N-Tropine (trans)
B-Tropine
NSC-43870
NSC-43871
Tropan-3-ol
8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, exo-
Prestwick0_001077
Prestwick1_001077
Prestwick2_001077
Prestwick3_001077
Bmse000974
Oprea1_099397
SCHEMBL38978
BSPBio_001094
Rel-(1R,3s,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol
SPBio_002997
BPBio1_001204
CHEMBL113555
DTXSID70859224
HMS1571G16
HMS1661L14
HMS2098G16
HY-N7061
NSC241183
STL377773
AKOS005267127
AKOS015955557
AC-1979
AC-1980
CCG-208541
CS-W016435
FT28616
NSC-241183
NCGC00179307-01
AS-13524
AS-13829
SY005218
1alphaH,5alphaH-Tropan-3alpha-ol (8CI)
DB-220048
N-Methyl-8-azabicyclo[3.2.1]octan-3-ol
8-Methyl-8-aza-bicyclo[3.2.1]octan-3-ol
AB00514033
CS-0369298
C00729
C02066
EN300-223936
2,3-Dihydro-3alpha-hydroxy-8-methylnortropidine
8-Methyl-8-azabicyclo[3.2.1]octan-3-ol, endo-
Endo-8-Azabicyclo[3.2.1]-3-octanol, 8-methyl-
SR-05000002205
SR-05000002205-2
F0001-2567
0AC9FE9A-C292-490C-A504-EA261C257333
2,3-Dihydro-3?-hydroxytropidine
2,3-Dihydro-3?-hydroxy-8-methylnortropidine
InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H
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
- -3.810
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.56
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.070
- Plasma Protein Binding
- 9.04
- 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
- 9.100
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.340
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.700
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.480
- 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
- 2.990
- Rat (Acute)
- 1.630
- Rat (Chronic Oral)
- 1.640
- Fathead Minnow
- 2.600
- 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
- 228.590
- Hydration Free Energy
- -8.200
- Log(D) at pH=7.4
- -1.130
- Log(P)
- -0.2
- Log S
- 0.39
- Log(Vapor Pressure)
- -2.53
- Melting Point
- 92.67
- pKa Acid
- 11.81
- pKa Basic
- 10.57
No predicted protein targets found for this compound.