Common name
4-[(2R)-2,3-dimethylbutyl]benzene-1,2-diol
IUPAC name
4-[(2R)-2,3-dimethylbutyl]benzene-1,2-diol
SMILES
C(C)(C(C)C)Cc1cc(c(cc1)O)O
Common name
4-[(2R)-2,3-dimethylbutyl]benzene-1,2-diol
IUPAC name
4-[(2R)-2,3-dimethylbutyl]benzene-1,2-diol
SMILES
C(C)(C(C)C)Cc1cc(c(cc1)O)O
INCHI
InChI=1S/C12H18O2/c1-8(2)9(3)6-10-4-5-11(13)12(14)7-10/h4-5,7-9,13-14H,6H2,1-3H3/t9-/m1/s1
FORMULA
C12H18O2
Common name
4-[(2R)-2,3-dimethylbutyl]benzene-1,2-diol
IUPAC name
4-[(2R)-2,3-dimethylbutyl]benzene-1,2-diol
Molecular weight
194.270
clogP
2.743
clogS
-2.460
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00068 | Masoprocol |
|
Antineoplastic Agents; Antioxidants; Cyclooxygenase Inhibitors; Lipoxygenase Inhibitors; Antineoplastic and Immunomodulating Agents; | Used for the treatment of actinic keratoses (precancerous skin growths that can become malignant if left untreated). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mga_ligand.mol2 | 4mga | 0.864865 | -8.57 | CC(C)(C)CC(C)(C)c1ccc(O)cc1 | 16 |
| 2iog_ligand_3_0.mol2 | 2iog | 0.864865 | -7.59 | C(c1ccc(cc1)O)CCC | 11 |
| 2iok_ligand_3_0.mol2 | 2iok | 0.864865 | -7.38 | C(c1ccc(cc1)O)CCC | 11 |
114 ,
12
