NPASS drugs

Drug Information

Drug ID:	NPD2560
Drug Name:	Galantamine Hydrobromide
Molecular Formula:	C17H21NO3.BrH
Canonical SMILES:	COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O.Br
Standard InCHI:	InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H/t12-,14-,17-;/m0./s1
Standard InCHIKey:	QORVDGQLPPAFRS-XPSHAMGMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2560

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	182
0.1-0.2	1044
0.2-0.3	2591
0.3-0.4	8485
0.4-0.5	4613
0.5-0.6	7603
0.6-0.7	5288
0.7-0.8	1014
0.8-0.85	55
0.85-0.9	6
0.9-0.95	0
0.95-1	9

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC148014
High Similarity	1.0	NPC65490
High Similarity	1.0	NPC78359
High Similarity	1.0	NPC40389
High Similarity	1.0	NPC315707
High Similarity	0.9733	NPC18402
High Similarity	0.9732	NPC129603
High Similarity	0.9605	NPC293871
High Similarity	0.9605	NPC124433
High Similarity	0.8812	NPC284842
High Similarity	0.8634	NPC124657
High Similarity	0.8544	NPC147091
High Similarity	0.8544	NPC323443
High Similarity	0.8544	NPC180756
High Similarity	0.8519	NPC476002
Intermediate Similarity	0.8462	NPC274026
Intermediate Similarity	0.8438	NPC92191
Intermediate Similarity	0.8438	NPC59028
Intermediate Similarity	0.8415	NPC83198
Intermediate Similarity	0.8415	NPC204908
Intermediate Similarity	0.8385	NPC249274
Intermediate Similarity	0.8313	NPC477640
Intermediate Similarity	0.8313	NPC225597
Intermediate Similarity	0.8313	NPC470739
Intermediate Similarity	0.8303	NPC82533
Intermediate Similarity	0.8303	NPC266176
Intermediate Similarity	0.8303	NPC290759
Intermediate Similarity	0.8303	NPC158148
Intermediate Similarity	0.8303	NPC475686
Intermediate Similarity	0.8303	NPC58766
Intermediate Similarity	0.8284	NPC244554
Intermediate Similarity	0.8272	NPC97072
Intermediate Similarity	0.8272	NPC215829
Intermediate Similarity	0.8272	NPC205167
Intermediate Similarity	0.8269	NPC476151
Intermediate Similarity	0.8263	NPC152680
Intermediate Similarity	0.8263	NPC232386
Intermediate Similarity	0.8263	NPC190783
Intermediate Similarity	0.8253	NPC474475
Intermediate Similarity	0.8239	NPC133011
Intermediate Similarity	0.8239	NPC82285
Intermediate Similarity	0.8214	NPC49353
Intermediate Similarity	0.8166	NPC474470
Intermediate Similarity	0.8165	NPC103379
Intermediate Similarity	0.8165	NPC477565
Intermediate Similarity	0.8155	NPC2314
Intermediate Similarity	0.8144	NPC75958
Intermediate Similarity	0.8141	NPC185838
Intermediate Similarity	0.8141	NPC130926
Intermediate Similarity	0.8133	NPC100566
Intermediate Similarity	0.8133	NPC150879
Intermediate Similarity	0.8092	NPC301050
Intermediate Similarity	0.8092	NPC131204
Intermediate Similarity	0.8075	NPC475557
Intermediate Similarity	0.8061	NPC320104
Intermediate Similarity	0.8054	NPC160193
Intermediate Similarity	0.8049	NPC4304
Intermediate Similarity	0.8038	NPC179825
Intermediate Similarity	0.8038	NPC191376
Intermediate Similarity	0.8038	NPC321505
Intermediate Similarity	0.8036	NPC329911
Intermediate Similarity	0.8036	NPC311991
Intermediate Similarity	0.8025	NPC78733
Intermediate Similarity	0.8024	NPC181653
Intermediate Similarity	0.8024	NPC190332
Intermediate Similarity	0.8024	NPC252960
Intermediate Similarity	0.8023	NPC305847
Intermediate Similarity	0.8012	NPC15919
Intermediate Similarity	0.8	NPC187678
Intermediate Similarity	0.8	NPC60186
Intermediate Similarity	0.7989	NPC9867
Intermediate Similarity	0.7988	NPC476331
Intermediate Similarity	0.7987	NPC135538
Intermediate Similarity	0.7987	NPC37144
Intermediate Similarity	0.7987	NPC428
Intermediate Similarity	0.7987	NPC246587
Intermediate Similarity	0.7987	NPC476571
Intermediate Similarity	0.7987	NPC59907
Intermediate Similarity	0.7987	NPC147390
Intermediate Similarity	0.7987	NPC24233
Intermediate Similarity	0.7977	NPC302449
Intermediate Similarity	0.7976	NPC160570
Intermediate Similarity	0.7975	NPC473934
Intermediate Similarity	0.7965	NPC126284
Intermediate Similarity	0.7964	NPC264850
Intermediate Similarity	0.7964	NPC13916
Intermediate Similarity	0.7953	NPC237044
Intermediate Similarity	0.7952	NPC233650
Intermediate Similarity	0.7952	NPC218614
Intermediate Similarity	0.7935	NPC314682
Intermediate Similarity	0.7919	NPC172403
Intermediate Similarity	0.7914	NPC172765
Intermediate Similarity	0.7914	NPC184026
Intermediate Similarity	0.7914	NPC2413
Intermediate Similarity	0.7914	NPC193949
Intermediate Similarity	0.7914	NPC127674
Intermediate Similarity	0.7914	NPC278799
Intermediate Similarity	0.7914	NPC204828
Intermediate Similarity	0.7914	NPC189266
Intermediate Similarity	0.7914	NPC276588
Intermediate Similarity	0.7914	NPC54379
Intermediate Similarity	0.7914	NPC249797
Intermediate Similarity	0.7914	NPC5238
Intermediate Similarity	0.7914	NPC39701
Intermediate Similarity	0.7914	NPC469817
Intermediate Similarity	0.7914	NPC207757
Intermediate Similarity	0.7914	NPC110416
Intermediate Similarity	0.7914	NPC295691
Intermediate Similarity	0.7907	NPC118633
Intermediate Similarity	0.7907	NPC474325
Intermediate Similarity	0.7907	NPC294790
Intermediate Similarity	0.7907	NPC148693
Intermediate Similarity	0.7904	NPC247972
Intermediate Similarity	0.7904	NPC134858
Intermediate Similarity	0.7904	NPC24465
Intermediate Similarity	0.7901	NPC148898
Intermediate Similarity	0.7895	NPC304675
Intermediate Similarity	0.7885	NPC213206
Intermediate Similarity	0.7885	NPC328750
Intermediate Similarity	0.7885	NPC188163
Intermediate Similarity	0.7885	NPC474915
Intermediate Similarity	0.7882	NPC65403
Intermediate Similarity	0.7874	NPC248642
Intermediate Similarity	0.787	NPC470324
Intermediate Similarity	0.7866	NPC37205
Intermediate Similarity	0.7866	NPC160931
Intermediate Similarity	0.7861	NPC474745
Intermediate Similarity	0.7861	NPC99179
Intermediate Similarity	0.7857	NPC7018
Intermediate Similarity	0.7853	NPC206900
Intermediate Similarity	0.7853	NPC477564
Intermediate Similarity	0.7853	NPC2295
Intermediate Similarity	0.7849	NPC241704
Intermediate Similarity	0.7831	NPC165797
Intermediate Similarity	0.7829	NPC474746
Intermediate Similarity	0.7829	NPC475981
Intermediate Similarity	0.7829	NPC156576
Intermediate Similarity	0.7826	NPC207824
Intermediate Similarity	0.7826	NPC60538
Intermediate Similarity	0.7818	NPC475326
Intermediate Similarity	0.7816	NPC286119
Intermediate Similarity	0.7812	NPC16107
Intermediate Similarity	0.7812	NPC210437
Intermediate Similarity	0.7812	NPC476144
Intermediate Similarity	0.7812	NPC51957
Intermediate Similarity	0.7812	NPC106295
Intermediate Similarity	0.7811	NPC210140
Intermediate Similarity	0.7811	NPC298186
Intermediate Similarity	0.7811	NPC474931
Intermediate Similarity	0.7811	NPC12053
Intermediate Similarity	0.7811	NPC306555
Intermediate Similarity	0.7811	NPC145832
Intermediate Similarity	0.7811	NPC81218
Intermediate Similarity	0.7811	NPC158376
Intermediate Similarity	0.7811	NPC117188
Intermediate Similarity	0.7811	NPC205421
Intermediate Similarity	0.7811	NPC301189
Intermediate Similarity	0.7805	NPC244112
Intermediate Similarity	0.7798	NPC169743
Intermediate Similarity	0.7798	NPC196447
Intermediate Similarity	0.7798	NPC96603
Intermediate Similarity	0.7798	NPC136508
Intermediate Similarity	0.7798	NPC78222
Intermediate Similarity	0.7798	NPC212794
Intermediate Similarity	0.7798	NPC238530
Intermediate Similarity	0.7798	NPC13504
Intermediate Similarity	0.7798	NPC232514
Intermediate Similarity	0.7798	NPC276944
Intermediate Similarity	0.7798	NPC76116
Intermediate Similarity	0.7798	NPC477563
Intermediate Similarity	0.7798	NPC306843
Intermediate Similarity	0.7798	NPC253043
Intermediate Similarity	0.7778	NPC151895
Intermediate Similarity	0.7778	NPC220858
Intermediate Similarity	0.7778	NPC18842
Intermediate Similarity	0.7778	NPC192768
Intermediate Similarity	0.7778	NPC88249
Intermediate Similarity	0.7778	NPC97221
Intermediate Similarity	0.7771	NPC223690
Intermediate Similarity	0.7771	NPC239824
Intermediate Similarity	0.7771	NPC181796
Intermediate Similarity	0.7771	NPC290005
Intermediate Similarity	0.7771	NPC217748
Intermediate Similarity	0.7771	NPC258657
Intermediate Similarity	0.7771	NPC104196
Intermediate Similarity	0.7771	NPC290582
Intermediate Similarity	0.7771	NPC229373
Intermediate Similarity	0.7771	NPC222661
Intermediate Similarity	0.7771	NPC328155
Intermediate Similarity	0.7771	NPC54654
Intermediate Similarity	0.7771	NPC49075
Intermediate Similarity	0.7771	NPC251735
Intermediate Similarity	0.7771	NPC15414
Intermediate Similarity	0.7771	NPC279228
Intermediate Similarity	0.7771	NPC311973
Intermediate Similarity	0.7771	NPC185639
Intermediate Similarity	0.7771	NPC271013
Intermediate Similarity	0.7771	NPC90998
Intermediate Similarity	0.7771	NPC118804
Intermediate Similarity	0.7771	NPC182052

Drug Structure

NPD2560 OpenBabel08211702172D 23 25 0 0 1 0 0 0 0 0999 V2000 2.1919 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -5.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -4.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -3.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 -2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 -1.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 -4.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -2.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 -4.0769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2871 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 -4.0765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0993 -3.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -4.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -3.1389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3473 -1.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1573 -4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -5.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -4.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 0.0908 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 -4.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 12 19 1 6 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 6 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 17 6 1 6 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	287.15
ALogP	-0.5627
MLogP	2.89
XLogP	1.062
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	41.93
RO5 Violation	0