Common name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
IUPAC name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILES
OC1CC2N(C(C1)CC2)C
Common name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
IUPAC name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILES
OC1CC2N(C(C1)CC2)C
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+
FORMULA
C8H15NO
Common name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
IUPAC name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
Molecular weight
141.211
clogP
0.603
clogS
-0.250
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
23.47
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00133 | Benzatropine |
|
Dopamine Uptake Inhibitors; Antiparkinson Agents; Muscarinic Antagonists; Parasympatholytics; Antidyskinetics; Nervous System; Ethers of Tropine or Tropine Derivatives; Anti-Parkinson Drugs; Anticholinergics; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For use as an adjunct in the therapy of all forms of parkinsonism and also for use in the control of extrapyramidal disorders due to neuroleptic drugs. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2w8f_ligand_1_0.mol2 | 2w8f | 1 | -6.47 | O[C@@H]1C[C@@H]2[N+](C)([C@@H](CC2)C1)C | 11 |
| 2xzc_ligand_1_1.mol2 | 2xzc | 1 | -6.46 | O[C@H]1C[C@@H]2[N@H+]([C@@H](CC2)C1)C | 10 |
| 2w8g_ligand_2_3.mol2 | 2w8g | 1 | -6.43 | [C@H]1(C[C@@H]2CC[C@H](C1)[N@H+]2C)O | 10 |
| 2w8g_ligand_1_1.mol2 | 2w8g | 0.969697 | -6.32 | [C@H]1(C[C@@H]2CC[C@H](C1)[NH2+]2)O | 9 |
| 2bys_ligand_3_16.mol2 | 2bys | 0.939394 | -7.39 | C(CO)[C@H]1CCC[C@@H](C)[N@@H+]1C | 11 |
| 2bys_ligand_2_12.mol2 | 2bys | 0.939394 | -7.01 | C(CO)[C@H]1CCCC[N@@H+]1C | 10 |
| 4o70_ligand_2_15.mol2 | 4o70 | 0.909091 | -5.60 | C([C@H]1[NH2+]CCCC1)CO | 9 |
116 ,
12
