Common name
4-propylbenzene-1,2-diol
IUPAC name
4-propylbenzene-1,2-diol
SMILES
C(C)Cc1cc(c(cc1)O)O
Common name
4-propylbenzene-1,2-diol
IUPAC name
4-propylbenzene-1,2-diol
SMILES
C(C)Cc1cc(c(cc1)O)O
INCHI
InChI=1S/C9H12O2/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6,10-11H,2-3H2,1H3
FORMULA
C9H12O2
Common name
4-propylbenzene-1,2-diol
IUPAC name
4-propylbenzene-1,2-diol
Molecular weight
152.190
clogP
1.988
clogS
-1.973
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
1
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 2zy1_ligand_4_35.mol2 | 2zy1 | 0.911765 | -7.03 | c1(cc(ccc1)CCC)O | 10 |
| 3hyg_ligand_3_1.mol2 | 3hyg | 0.911765 | -6.95 | c1ccc(cc1CCC)O | 10 |
| 2v10_ligand_4_1371.mol2 | 2v10 | 0.911765 | -6.69 | C(c1cc(ccc1)O)CC | 10 |
| 4f6v_ligand_4_59.mol2 | 4f6v | 0.911765 | -6.68 | Oc1cc(CCC)ccc1 | 10 |
105 ,
11
