Responsive image

Common name

[(2R)-quinuclidin-2-yl]methanol

IUPAC name

[(2R)-quinuclidin-2-yl]methanol

SMILES

N12C(CC(CC1)CC2)CO

Common name

[(2R)-quinuclidin-2-yl]methanol

IUPAC name

[(2R)-quinuclidin-2-yl]methanol

SMILES

N12C(CC(CC1)CC2)CO

INCHI

InChI=1S/C8H15NO/c10-6-8-5-7-1-3-9(8)4-2-7/h7-8,10H,1-6H2/t8-/m1/s1

FORMULA

C8H15NO

Responsive image

Common name

[(2R)-quinuclidin-2-yl]methanol

IUPAC name

[(2R)-quinuclidin-2-yl]methanol





Molecular weight

141.211

clogP

0.887

clogS

-0.498

Frequency

0.0003





HBond Acceptor

2

HBond Donor

1

Total Polar
Surface Area

23.47

Number of Rings

2

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00765 Quinidine Responsive image Enzyme Inhibitors; Anti-Arrhythmia Agents; Antimalarials; Muscarinic Antagonists; Voltage-Gated Sodium Channel Blockers; Adrenergic alpha-Antagonists; Cardiovascular System; Antiarrhythmics, Class I and Iii; Cardiac Therapy; Antiarrythmics, Class I and Iii; Antiarrhythmics, Class Ia; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; For the treatment of ventricular pre-excitation and cardiac dysrhythmias.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4uin_ligand_1_0.mol2 4uin 1 -6.10 C(O)[C@H]1[N@H+]2CC[C@H](CC2)C1 10
4uil_ligand_1_0.mol2 4uil 1 -5.83 C(O)[C@H]1[N@H+]2CC[C@H](CC2)C1 10
3cib_ligand_2_73.mol2 3cib 0.966667 -6.42 C[C@@H]1C[C@@H]([NH2+]CC1)CO 9
2qp8_ligand_1_9.mol2 2qp8 0.966667 -6.22 [C@@H]1(CCCC[NH2+]1)CO 8
3cib_ligand_1_9.mol2 3cib 0.966667 -6.18 [C@@H]1(CCCC[NH2+]1)CO 8
3cib_ligand_4_701.mol2 3cib 0.90625 -6.93 C[C@@H]1C[C@@H]([NH2+]CC1)[C@@H](O)CC 11
3cib_ligand_3_271.mol2 3cib 0.90625 -6.79 C[C@@H]1C[C@@H]([NH2+]CC1)[C@H](C)O 10
2qp8_ligand_3_266.mol2 2qp8 0.90625 -6.74 [C@@H]1(CCCC[NH2+]1)[C@H](CC)O 10
3cib_ligand_3_266.mol2 3cib 0.90625 -6.69 C(C)[C@@H]([C@H]1CCCC[NH2+]1)O 10
2qp8_ligand_2_64.mol2 2qp8 0.90625 -6.59 [C@@H]1(CCCC[NH2+]1)[C@H](C)O 9
121 , 13