Common name
(1R,3R,4S)-4-[(E)-3,3-difluorobut-1-enyl]cyclopentane-1,3-diol
IUPAC name
(1R,3R,4S)-4-[(E)-3,3-difluorobut-1-enyl]cyclopentane-1,3-diol
SMILES
FC(F)(C)C=CC1CC(CC1O)O
Common name
(1R,3R,4S)-4-[(E)-3,3-difluorobut-1-enyl]cyclopentane-1,3-diol
IUPAC name
(1R,3R,4S)-4-[(E)-3,3-difluorobut-1-enyl]cyclopentane-1,3-diol
SMILES
FC(F)(C)C=CC1CC(CC1O)O
INCHI
InChI=1S/C9H14F2O2/c1-9(10,11)3-2-6-4-7(12)5-8(6)13/h2-3,6-8,12-13H,4-5H2,1H3/b3-2+/t6-,7-,8-/m1/s1
FORMULA
C9H14F2O2
Common name
(1R,3R,4S)-4-[(E)-3,3-difluorobut-1-enyl]cyclopentane-1,3-diol
IUPAC name
(1R,3R,4S)-4-[(E)-3,3-difluorobut-1-enyl]cyclopentane-1,3-diol
Molecular weight
192.203
clogP
1.427
clogS
-0.514
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 |
|---|---|---|---|---|
| FDBD01531 | Tafluprost |
|
Prostaglandins, Synthetic; Ophthalmics; Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; Prostaglandin Analogues; | Tafluprost is indicated for reducing elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o9e_ligand_2_1.mol2 | 1o9e | 0.815789 | -8.00 | C[C@@H]1C2=C[C@@]3([C@@H]([C@@H](C[C@@H]3O)CC)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C | 21 |
| 1o9e_ligand_1_2.mol2 | 1o9e | 0.815789 | -7.76 | C[C@@H]1C2=C[C@@]3([C@@H](CC[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C | 19 |
| 1o9e_ligand_1_0.mol2 | 1o9e | 0.815789 | -7.69 | [C@@H]12[C@@H](C[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O)CC | 20 |
| 1o9e_ligand_frag_0.mol2 | 1o9e | 0.815789 | -7.45 | [C@@H]12CC[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O | 18 |
| 1zhy_ligand.mol2 | 1zhy | 0.690476 | -10.93 | C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C)C)O | 29 |
| 1o9e_ligand_2_17.mol2 | 1o9e | 0.688889 | -7.71 | O(C)C[C@@H]1C2=C[C@@]3([C@@H](CC[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C | 21 |
| 3e6y_ligand_1_6.mol2 | 3e6y | 0.666667 | -7.86 | C(C)(C)[C@H]1[C@@H]2C[C@@H]([C@@H]([C@H]3C(=C[C@]2(CC1)C)[C@@H](CC3)O)C)O | 21 |
100 ,
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