Responsive image

Common name

(dimethylBLAHyl) formate

IUPAC name

(dimethylBLAHyl) formate

SMILES

C12C(O1)C3[N](C2CC(C3)OC=O)(C)C

Common name

(dimethylBLAHyl) formate

IUPAC name

(dimethylBLAHyl) formate

SMILES

C12C(O1)C3[N](C2CC(C3)OC=O)(C)C

INCHI

InChI=1S/C10H16NO3/c1-11(2)7-3-6(13-5-12)4-8(11)10-9(7)14-10/h5-10H,3-4H2,1-2H3/t6-,7-,8+,9-,10+

FORMULA

C10H16NO3

Responsive image

Common name

(dimethylBLAHyl) formate

IUPAC name

(dimethylBLAHyl) formate





Molecular weight

198.239

clogP

-2.188

clogS

-0.923

Frequency

0.0003





HBond Acceptor

3

HBond Donor

0

Total Polar
Surface Area

38.83

Number of Rings

3

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00337 Methylscopolamine bromide Responsive image Parasympatholytics; Cholinergic Antagonists; Antispasmodics; Used as adjunctive therapy for the treatment of peptic ulcer. Also used to treat nausea and vomiting due to motion sickness.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2dxs_ligand_frag_2.mol2 2dxs 0.761194 -7.81 C1CC[C@H]2[C@@H]([N@@H+]3[C@H]([C@H]4[C@H](CCCC4)OCC3)C2)C1 18
1i7z_ligand_frag_1.mol2 1i7z 0.71875 -7.16 C1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC=O 12
2pgz_ligand_frag_1.mol2 2pgz 0.71875 -7.02 C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C 12
1q72_ligand_frag_1.mol2 1q72 0.71875 -6.48 C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C 12
2qp8_ligand_4_708.mol2 2qp8 0.707692 -6.80 C(C)O[C@@H]1C[C@@H]([NH2+]CC1)[C@@H](O)C 12
2qmd_ligand_5_720.mol2 2qmd 0.681818 -6.58 [C@H]1([NH2+]C[C@@H](C1)OC)[C@H](CC)O 11
2arm_ligand_1_0.mol2 2arm 0.680556 -6.16 C[N@@H+]1[C@@]23CC[C@@]12C[C@H](C3)OC(=O)C 13
2dxs_ligand_1_1.mol2 2dxs 0.675325 -7.86 NC(=O)[C@@H]1CC[C@H]2[C@@H]([N@@H+]3[C@H]([C@H]4[C@H](CCCC4)OCC3)C2)C1 21
2qp8_ligand_3_284.mol2 2qp8 0.661538 -6.42 C(C)O[C@@H]1C[C@@H]([NH2+]CC1)CO 11
104 , 11