IUPAC name
4-[(2S,3R)-3-[(3,4-dihydroxyphenyl)methyl]-2-methylbutyl]benzene-1,2-diol
SMILES
C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
Compound class
Antineoplastic Agents; Antioxidants; Cyclooxygenase Inhibitors; Lipoxygenase Inhibitors; Antineoplastic and Immunomodulating Agents;
Therapeutic area
Used for the treatment of actinic keratoses (precancerous skin growths that can become malignant if left untreated).
Common name
Masoprocol
IUPAC name
4-[(2S,3R)-3-[(3,4-dihydroxyphenyl)methyl]-2-methylbutyl]benzene-1,2-diol
SMILES
C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
INCHI
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
FORMULA
C18H22O4
Common name
Masoprocol
IUPAC name
4-[(2S,3R)-3-[(3,4-dihydroxyphenyl)methyl]-2-methylbutyl]benzene-1,2-diol
Molecular weight
302.365
clogP
3.447
clogS
-3.376
HBond Acceptor
4
HBond Donor
4
Total Polar Surface Area
80.92
Number of Rings
2
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00115 | 2-methylbutane |
|
C(C)(C)CC | 0.0103 |
| FDBF00196 | 4-methylbenzene-1,2-diol |
|
Cc1cc(c(cc1)O)O | 0.0021 |
| FDBF00198 | 2,3-dimethylbutane |
|
C(C)(C(C)C)C | 0.0003 |
| FDBF00199 | 4-[(2R)-2-methylbutyl]benzene-1,2-diol |
|
C(C)C(C)Cc1cc(c(cc1)O)O | 0.0003 |
| FDBF00200 | 4-[(2S)-2-methylbutyl]benzene-1,2-diol |
|
C(C)(CC)Cc1cc(c(cc1)O)O | 0.0003 |
| FDBF00201 | 4-[(2S)-2,3-dimethylbutyl]benzene-1,2-diol |
|
C(C)(C(C)Cc1cc(c(cc1)O)O)C | 0.0003 |
| FDBF00202 | 4-[(2R)-2,3-dimethylbutyl]benzene-1,2-diol |
|
C(C)(C(C)C)Cc1cc(c(cc1)O)O | 0.0003 |
| FDBF00203 | benzene-1,2-diol |
|
c1cc(c(cc1)O)O | 0.0079 |
