Responsive image

Common name

(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-quinuclidine]

IUPAC name

(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-quinuclidine]

SMILES

S1CC2(OC1C)C3CCN(C2)CC3

Common name

(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-quinuclidine]

IUPAC name

(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-quinuclidine]

SMILES

S1CC2(OC1C)C3CCN(C2)CC3

INCHI

InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1

FORMULA

C10H17NOS

Responsive image

Common name

(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-quinuclidine]

IUPAC name

(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-quinuclidine]





Molecular weight

199.313

clogP

1.837

clogS

-1.477

Frequency

0.0003





HBond Acceptor

2

HBond Donor

0

Total Polar
Surface Area

37.77

Number of Rings

3

Rotatable Bond

0

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00074 Cevimeline Responsive image Parasympathomimetics; Nervous System; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; For the treatment of symptoms of dry mouth in patients with Sjögren's Syndrome.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
5a82_ligand_3_9.mol2 5a82 0.541667 -6.23 C(C1CCS(=O)(=O)CC1)O[C@H]1CCC[NH2+]C1 16
5a83_ligand_3_19.mol2 5a83 0.541667 -6.17 C(O[C@H]1CCC[NH2+]C1)C1CCS(=O)(=O)CC1 16
4az5_ligand.mol2 4az5 0.492537 -7.80 O[C@H]1[C@H](O)[C@H]2[NH2+][C@H](C)S[C@H]2O[C@@H]1CO 15
4azc_ligand.mol2 4azc 0.492537 -7.62 O[C@H]1[C@H](O)[C@H]2[NH2+][C@H](C)S[C@H]2O[C@@H]1CO 15
1ida_ligand_5_2568.mol2 1ida 0.45122 -6.31 C([N@H+]1CC[C@@H](CC1)SC)[C@H](C)O 12
4wkp_ligand_5_0.mol2 4wkp 0.443182 -6.72 C[N@H+]1C[C@@H]([C@@H](CCSC)C1)O 11
2q7m_ligand_6_75.mol2 2q7m 0.442308 -7.54 C(C)(C)(C)S[C@H]1[C@@H]([N@@H+](C)[C@@H]2[C@H]1C[C@H](OC)CC2)C 18
2q7m_ligand_5_104.mol2 2q7m 0.442308 -7.48 C(C)(C)(C)S[C@H]1[C@@H]([NH2+][C@@H]2[C@H]1C[C@H](OC)CC2)C 17
2q7m_ligand_5_124.mol2 2q7m 0.442308 -7.40 C(C)(C)(C)S[C@H]1C[N@@H+](C)[C@@H]2[C@H]1C[C@H](OC)CC2 17
101 , 11