Common name
(1R,2S)-2-methylcyclohexanol
IUPAC name
(1R,2S)-2-methylcyclohexanol
SMILES
CC1C(CCCC1)O
Common name
(1R,2S)-2-methylcyclohexanol
IUPAC name
(1R,2S)-2-methylcyclohexanol
SMILES
CC1C(CCCC1)O
INCHI
InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+/m0/s1
FORMULA
C7H14O
Common name
(1R,2S)-2-methylcyclohexanol
IUPAC name
(1R,2S)-2-methylcyclohexanol
Molecular weight
114.185
clogP
1.560
clogS
-0.841
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00082 | Tramadol |
|
Analgesics; Analgesics, Opioid; Narcotics; Nervous System; Opioids; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Indicated in the treatment of moderate to severe pain. Consider for those prone to constipation or respiratory depression. Tramadol is used to treat postoperative, dental, cancer, and acute musculosketetal pain and as an adjuvant to NSAID therapy in patients with osteoarthritis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2zmj_ligand_3_17.mol2 | 2zmj | 1 | -8.31 | C1[C@H]2C[C@H]3C[C@@]1(C[C@H](C3)C2)C[C@@H](C)O | 14 |
| 2zmj_ligand_2_13.mol2 | 2zmj | 1 | -7.94 | C1[C@H]2C[C@H]3C[C@@]1(C[C@H](C3)C2)CCO | 13 |
| 4mm7_ligand_2_0.mol2 | 4mm7 | 1 | -7.38 | C(C1(CCCCC1)O)C | 9 |
| 1fq4_ligand_4_1490.mol2 | 1fq4 | 1 | -7.24 | [C@@H](O)(C)CCC1CCCCC1 | 11 |
| 1fq7_ligand_4_2990.mol2 | 1fq7 | 1 | -7.23 | C(C[C@@H](O)C)C1CCCCC1 | 11 |
| 4mm7_ligand_1_0.mol2 | 4mm7 | 1 | -7.18 | CC1(CCCCC1)O | 8 |
| 5all_ligand_1_1.mol2 | 5all | 1 | -7.09 | C(O)[C@@H]1C[C@@H](CCC1)C | 9 |
174 ,
18
