Common name
2-methylhexan-2-ol
IUPAC name
2-methylhexan-2-ol
SMILES
C(CCC)C(O)(C)C
Common name
2-methylhexan-2-ol
IUPAC name
2-methylhexan-2-ol
SMILES
C(CCC)C(O)(C)C
INCHI
InChI=1S/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3
FORMULA
C7H16O
Common name
2-methylhexan-2-ol
IUPAC name
2-methylhexan-2-ol
Molecular weight
116.201
clogP
1.383
clogS
-1.675
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00785 | Misoprostol |
|
Indicated for the treatment of ulceration (duodenal, gastric and NSAID induced) and prophylaxis for NSAID induced ulceration. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2p4j_ligand_4_1334.mol2 | 2p4j | 1 | -6.77 | C(C(C)C)C[C@H](C)O | 8 |
| 2g94_ligand_4_2730.mol2 | 2g94 | 1 | -6.64 | C(C)(C)CC[C@H](C)O | 8 |
| 3dzt_ligand_5_1716.mol2 | 3dzt | 1 | -6.57 | CCCC[C@@H](O)C | 7 |
| 2z7g_ligand_4_20.mol2 | 2z7g | 1 | -6.45 | C(CC)C[C@@H](O)C | 7 |
| 1xs7_ligand_4_671.mol2 | 1xs7 | 1 | -6.44 | C(CC(C)C)[C@@H](O)C | 8 |
| 1gnm_ligand_4_1041.mol2 | 1gnm | 1 | -6.30 | C(C)(C)CC[C@H](O)C | 8 |
216 ,
22
