Common name
(1-methyl-1λ4-azabicyclo[2.2.2]octan-4-yl)methanol
IUPAC name
(1-methyl-1λ4-azabicyclo[2.2.2]octan-4-yl)methanol
SMILES
C[N]12CCC(CC1)(CC2)CO
Common name
(1-methyl-1λ4-azabicyclo[2.2.2]octan-4-yl)methanol
IUPAC name
(1-methyl-1λ4-azabicyclo[2.2.2]octan-4-yl)methanol
SMILES
C[N]12CCC(CC1)(CC2)CO
INCHI
InChI=1S/C9H18NO/c1-10-5-2-9(8-11,3-6-10)4-7-10/h11H,2-8H2,1H3
FORMULA
C9H18NO
Common name
(1-methyl-1λ4-azabicyclo[2.2.2]octan-4-yl)methanol
IUPAC name
(1-methyl-1λ4-azabicyclo[2.2.2]octan-4-yl)methanol
Molecular weight
156.245
clogP
-1.169
clogS
-2.066
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01660 | Umeclidinium |
|
Respiratory System; Drugs for Obstructive Airway Diseases; Adrenergics, Inhalants; Anticholinergics; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Indicated for the long-term, once-daily, maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease (COPD). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hf4_ligand_1_5.mol2 | 4hf4 | 1 | -6.02 | [C@H](O)(C)C1CC[NH2+]CC1 | 9 |
| 4ezl_ligand_2_0.mol2 | 4ezl | 1 | -5.97 | C[N@H+]1CC[C@@H](CC1)C(C)(O)C | 11 |
| 4ezk_ligand_2_0.mol2 | 4ezk | 1 | -5.93 | [N@@H+]1(CC[C@@H](CC1)C(O)(C)C)C | 11 |
| 4gb9_ligand_2_0.mol2 | 4gb9 | 1 | -5.89 | [N@@H+]1(CC[C@@H](CC1)C(O)(C)C)C | 11 |
| 4ezl_ligand_1_0.mol2 | 4ezl | 1 | -5.88 | C1(CC[NH2+]CC1)C(C)(O)C | 10 |
| 4fod_ligand_1_4.mol2 | 4fod | 1 | -5.88 | [N@H+]1(CC[C@H](CC1)C(O)(C)C)C | 11 |
| 4ezj_ligand_1_3.mol2 | 4ezj | 1 | -5.87 | C[N@@H+]1CC[C@H](CC1)C(O)(C)C | 11 |
| 4ezk_ligand_1_1.mol2 | 4ezk | 1 | -5.83 | [NH2+]1CCC(CC1)C(O)(C)C | 10 |
| 4fod_ligand_frag_5.mol2 | 4fod | 1 | -5.83 | [NH2+]1CCC(CC1)C(O)(C)C | 10 |
| 4gb9_ligand_1_1.mol2 | 4gb9 | 1 | -5.80 | [NH2+]1CCC(CC1)C(O)(C)C | 10 |
167 ,
17
