Common name
[(2S)-2-piperidyl]methanol
IUPAC name
[(2S)-2-piperidyl]methanol
SMILES
C(O)C1NCCCC1
Common name
[(2S)-2-piperidyl]methanol
IUPAC name
[(2S)-2-piperidyl]methanol
SMILES
C(O)C1NCCCC1
INCHI
InChI=1S/C6H13NO/c8-5-6-3-1-2-4-7-6/h6-8H,1-5H2/t6-/m0/s1
FORMULA
C6H13NO
Common name
[(2S)-2-piperidyl]methanol
IUPAC name
[(2S)-2-piperidyl]methanol
Molecular weight
115.174
clogP
0.956
clogS
-0.863
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
32.26
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00242 | Mefloquine |
|
Antimalarials; Antiprotozoal Agents; Antiparasitic Products, Insecticides and Repellents; Methanolquinolines; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of mild to moderate acute malaria caused by Mefloquineuine-susceptible strains of . |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cib_ligand_2_73.mol2 | 3cib | 1 | -6.42 | C[C@@H]1C[C@@H]([NH2+]CC1)CO | 9 |
| 2qp8_ligand_1_9.mol2 | 2qp8 | 1 | -6.22 | [C@@H]1(CCCC[NH2+]1)CO | 8 |
| 3cib_ligand_1_9.mol2 | 3cib | 1 | -6.18 | [C@@H]1(CCCC[NH2+]1)CO | 8 |
| 4uin_ligand_1_0.mol2 | 4uin | 0.966667 | -6.10 | C(O)[C@H]1[N@H+]2CC[C@H](CC2)C1 | 10 |
| 4uil_ligand_1_0.mol2 | 4uil | 0.966667 | -5.83 | C(O)[C@H]1[N@H+]2CC[C@H](CC2)C1 | 10 |
| 3cib_ligand_4_701.mol2 | 3cib | 0.935484 | -6.93 | C[C@@H]1C[C@@H]([NH2+]CC1)[C@@H](O)CC | 11 |
| 3cib_ligand_3_271.mol2 | 3cib | 0.935484 | -6.79 | C[C@@H]1C[C@@H]([NH2+]CC1)[C@H](C)O | 10 |
| 2qp8_ligand_3_266.mol2 | 2qp8 | 0.935484 | -6.74 | [C@@H]1(CCCC[NH2+]1)[C@H](CC)O | 10 |
| 3cib_ligand_3_266.mol2 | 3cib | 0.935484 | -6.69 | C(C)[C@@H]([C@H]1CCCC[NH2+]1)O | 10 |
| 2qp8_ligand_2_64.mol2 | 2qp8 | 0.935484 | -6.59 | [C@@H]1(CCCC[NH2+]1)[C@H](C)O | 9 |
140 ,
15
