Responsive image

Common name

(1S,3R,4R,5R)-4-[(E)-3,3-difluoroprop-1-enyl]-5-methyl-cyclopentane-1,3-diol

IUPAC name

(1S,3R,4R,5R)-4-[(E)-3,3-difluoroprop-1-enyl]-5-methyl-cyclopentane-1,3-diol

SMILES

CC1C(C(CC1O)O)C=CC(F)F

Common name

(1S,3R,4R,5R)-4-[(E)-3,3-difluoroprop-1-enyl]-5-methyl-cyclopentane-1,3-diol

IUPAC name

(1S,3R,4R,5R)-4-[(E)-3,3-difluoroprop-1-enyl]-5-methyl-cyclopentane-1,3-diol

SMILES

CC1C(C(CC1O)O)C=CC(F)F

INCHI

InChI=1S/C9H14F2O2/c1-5-6(2-3-9(10)11)8(13)4-7(5)12/h2-3,5-9,12-13H,4H2,1H3/b3-2+/t5-,6-,7+,8-/m1/s1

FORMULA

C9H14F2O2

Responsive image

Common name

(1S,3R,4R,5R)-4-[(E)-3,3-difluoroprop-1-enyl]-5-methyl-cyclopentane-1,3-diol

IUPAC name

(1S,3R,4R,5R)-4-[(E)-3,3-difluoroprop-1-enyl]-5-methyl-cyclopentane-1,3-diol





Molecular weight

192.203

clogP

1.297

clogS

-0.283

Frequency

0.0003





HBond Acceptor

2

HBond Donor

2

Total Polar
Surface Area

40.46

Number of Rings

1

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01531 Tafluprost Responsive image 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 0.736842 -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 0.736842 -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 0.736842 -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 0.736842 -7.45 [C@@H]12CC[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O 18
3ihz_ligand_1_4.mol2 3ihz 0.657143 -6.66 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1fkf_ligand_1_3.mol2 1fkf 0.657143 -6.43 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1a7x_ligand_1_5.mol2 1a7x 0.657143 -5.97 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
4nnr_ligand_1_4.mol2 4nnr 0.657143 -5.86 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1qpl_ligand_2_23.mol2 1qpl 0.657143 -5.80 [C@@H]1(CC[C@@H](CC1)O)/C=C/C 10
100 , 11