Responsive image

Common name

(1R,2R,3aS,9aS)-1-(3-hydroxypropyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol

IUPAC name

(1R,2R,3aS,9aS)-1-(3-hydroxypropyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol

SMILES

C12C(CC(C1CCCO)O)Cc3c(cccc3)C2

Common name

(1R,2R,3aS,9aS)-1-(3-hydroxypropyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol

IUPAC name

(1R,2R,3aS,9aS)-1-(3-hydroxypropyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol

SMILES

C12C(CC(C1CCCO)O)Cc3c(cccc3)C2

INCHI

InChI=1S/C16H22O2/c17-7-3-6-14-15-9-12-5-2-1-4-11(12)8-13(15)10-16(14)18/h1-2,4-5,13-18H,3,6-10H2/t13-,14+,15-,16+/m0/s1

FORMULA

C16H22O2

Responsive image

Common name

(1R,2R,3aS,9aS)-1-(3-hydroxypropyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol

IUPAC name

(1R,2R,3aS,9aS)-1-(3-hydroxypropyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol





Molecular weight

246.345

clogP

2.894

clogS

-2.879

Frequency

0.0003





HBond Acceptor

2

HBond Donor

2

Total Polar
Surface Area

40.46

Number of Rings

3

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00256 Treprostinil Responsive image Antithrombins; Anticoagulants; Antihypertensive Agents; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; For use as a continuous subcutaneous infusion or intravenous infusion (for those not able to tolerate a subcutaneous infusion) for the treatment of pulmonary arterial hypertension in patients with NYHA Class II-IV symptoms to diminish symptoms associated with exercise.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2b1z_ligand.mol2 2b1z 0.807692 -10.14 C[C@]12CCc3c4ccc(O)cc4ccc3[C@@H]1CC[C@@]2(C)O 22
4n8d_ligand_2_1.mol2 4n8d 0.790698 -7.29 [C@@H]1(CC[C@@H](CC1)O)c1ccccc1 13
1lhu_ligand.mol2 1lhu 0.777778 -10.22 c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C 21
1g50_ligand.mol2 1g50 0.777778 -10.01 c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C 21
1jgl_ligand.mol2 1jgl 0.777778 -9.99 c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C 21
2j7x_ligand.mol2 2j7x 0.777778 -9.96 c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C 21
1a52_ligand.mol2 1a52 0.777778 -9.84 c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C 21
1qku_ligand.mol2 1qku 0.777778 -9.81 c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C 21
1qkt_ligand.mol2 1qkt 0.777778 -9.64 c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C 21
233 , 24