Common name
(R)-3,3-dimethylbutan-2-ol
IUPAC name
(R)-3,3-dimethylbutan-2-ol
SMILES
C[C@@H](O)C(C)(C)C
Common name
(R)-3,3-dimethylbutan-2-ol
IUPAC name
(R)-3,3-dimethylbutan-2-ol
SMILES
C[C@@H](O)C(C)(C)C
INCHI
InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3/t5-/m1/s1
FORMULA
C6H14O
Common name
(R)-3,3-dimethylbutan-2-ol
IUPAC name
(R)-3,3-dimethylbutan-2-ol
Molecular weight
102.175
clogP
0.782
clogS
-0.875
Frequency
0.0010
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03075 | tebuconazole |
|
Fungicide | Fungicide |
| FDBD03078 | triadimenol |
|
Fungicide | Fungicide |
| FDBD03231 | bitertanol |
|
Fungicide | Fungicide |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fhi_ligand_2_53.mol2 | 4fhi | 1 | -6.89 | [C@H](O)(C)C(C)(C)C | 7 |
| 4fhh_ligand_2_53.mol2 | 4fhh | 1 | -6.83 | [C@H](O)(C(C)(C)C)C | 7 |
| 1gt3_ligand_1_3.mol2 | 1gt3 | 1 | -6.56 | C(C(O)(C)C)C | 6 |
| 1rjk_ligand_1_3.mol2 | 1rjk | 1 | -6.51 | CCC(O)(C)C | 6 |
| 2o4j_ligand_2_0.mol2 | 2o4j | 1 | -6.50 | CCC(O)(C)C | 6 |
| 2o4r_ligand_1_2.mol2 | 2o4r | 1 | -6.49 | C(C(O)(C)C)C | 6 |
| 1ie9_ligand_1_3.mol2 | 1ie9 | 1 | -6.43 | CCC(O)(C)C | 6 |
| 1db1_ligand_1_3.mol2 | 1db1 | 1 | -6.40 | C(C(O)(C)C)C | 6 |
378 ,
38
