Responsive image

Common name

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

IUPAC name

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

SMILES

C12C(CC(C1C)O)Cc3c(cccc3)C2

Common name

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

IUPAC name

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

SMILES

C12C(CC(C1C)O)Cc3c(cccc3)C2

INCHI

InChI=1S/C14H18O/c1-9-13-7-11-5-3-2-4-10(11)6-12(13)8-14(9)15/h2-5,9,12-15H,6-8H2,1H3/t9-,12+,13-,14-/m1/s1

FORMULA

C14H18O

Responsive image

Common name

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

IUPAC name

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





Molecular weight

202.292

clogP

2.821

clogS

-2.626

Frequency

0.0003





HBond Acceptor

1

HBond Donor

1

Total Polar
Surface Area

20.23

Number of Rings

3

Rotatable Bond

0

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 0.823529 -10.14 C[C@]12CCc3c4ccc(O)cc4ccc3[C@@H]1CC[C@@]2(C)O 22
4n8d_ligand_2_1.mol2 4n8d 0.809524 -7.29 [C@@H]1(CC[C@@H](CC1)O)c1ccccc1 13
1lhu_ligand.mol2 1lhu 0.792453 -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 0.792453 -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 0.792453 -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 0.792453 -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 0.792453 -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 0.792453 -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 0.792453 -9.64 c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C 21
233 , 24