Responsive image

Common name

(3aS,6aR)-5-propylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

IUPAC name

(3aS,6aR)-5-propylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

SMILES

CCC=C1CC2C(C1)CC(C2)O

Common name

(3aS,6aR)-5-propylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

IUPAC name

(3aS,6aR)-5-propylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

SMILES

CCC=C1CC2C(C1)CC(C2)O

INCHI

InChI=1S/C11H18O/c1-2-3-8-4-9-6-11(12)7-10(9)5-8/h3,9-12H,2,4-7H2,1H3/b8-3-/t9-,10+,11+/m1/s1

FORMULA

C11H18O

Responsive image

Common name

(3aS,6aR)-5-propylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

IUPAC name

(3aS,6aR)-5-propylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol





Molecular weight

166.260

clogP

2.424

clogS

-1.645

Frequency

0.0003





HBond Acceptor

1

HBond Donor

1

Total Polar
Surface Area

20.23

Number of Rings

2

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00938 Iloprost Responsive image Platelet Aggregation Inhibitors; Vasodilator Agents; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Used for the treatment of pulmonary arterial hypertension.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
3ihz_ligand_1_4.mol2 3ihz 0.851852 -6.66 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1fkf_ligand_1_3.mol2 1fkf 0.851852 -6.43 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1a7x_ligand_1_5.mol2 1a7x 0.851852 -5.97 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
4nnr_ligand_1_4.mol2 4nnr 0.851852 -5.86 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1qpl_ligand_2_23.mol2 1qpl 0.851852 -5.80 [C@@H]1(CC[C@@H](CC1)O)/C=C/C 10
1o9e_ligand_2_1.mol2 1o9e 0.8125 -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 0.8125 -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 0.8125 -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 0.8125 -7.45 [C@@H]12CC[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O 18
100 , 11