NPASS drugs

Drug Information

Drug ID:	NPD849
Drug Name:	Neostigmine Methylsulfate
Molecular Formula:	C12H19N2O2.CH4O4S
Canonical SMILES:	O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C.COS(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
Standard InCHIKey:	OSZNNLWOYWAHSS-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD849

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	153
0.1-0.2	3394
0.2-0.3	9560
0.3-0.4	5085
0.4-0.5	10296
0.5-0.6	2238
0.6-0.7	156
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7967	NPC226914
Intermediate Similarity	0.7364	NPC264782
Intermediate Similarity	0.7266	NPC9336
Intermediate Similarity	0.7192	NPC476462
Intermediate Similarity	0.7103	NPC476475
Intermediate Similarity	0.7095	NPC260601
Intermediate Similarity	0.705	NPC250476
Intermediate Similarity	0.7025	NPC299582
Remote Similarity	0.6929	NPC256838
Remote Similarity	0.6918	NPC70172
Remote Similarity	0.6853	NPC231382
Remote Similarity	0.6792	NPC230942
Remote Similarity	0.6792	NPC315498
Remote Similarity	0.673	NPC285635
Remote Similarity	0.6707	NPC73280
Remote Similarity	0.6707	NPC70092
Remote Similarity	0.6689	NPC308197
Remote Similarity	0.6689	NPC168750
Remote Similarity	0.6667	NPC301163
Remote Similarity	0.6647	NPC287152
Remote Similarity	0.6647	NPC22476
Remote Similarity	0.6646	NPC315257
Remote Similarity	0.6641	NPC76327
Remote Similarity	0.6609	NPC473004
Remote Similarity	0.6605	NPC24954
Remote Similarity	0.6599	NPC297584
Remote Similarity	0.659	NPC473569
Remote Similarity	0.6549	NPC315632
Remote Similarity	0.6545	NPC258773
Remote Similarity	0.6545	NPC85482
Remote Similarity	0.6541	NPC255721
Remote Similarity	0.6531	NPC208022
Remote Similarity	0.6524	NPC1527
Remote Similarity	0.6494	NPC474059
Remote Similarity	0.6488	NPC127082
Remote Similarity	0.6474	NPC242000
Remote Similarity	0.6471	NPC288305
Remote Similarity	0.6456	NPC219383
Remote Similarity	0.6453	NPC473007
Remote Similarity	0.6446	NPC471648
Remote Similarity	0.6429	NPC473432
Remote Similarity	0.6425	NPC100863
Remote Similarity	0.642	NPC93653
Remote Similarity	0.6415	NPC26872
Remote Similarity	0.6406	NPC313918
Remote Similarity	0.6398	NPC469428
Remote Similarity	0.6395	NPC473987
Remote Similarity	0.6384	NPC471825
Remote Similarity	0.638	NPC177404
Remote Similarity	0.6379	NPC21425
Remote Similarity	0.6374	NPC118776
Remote Similarity	0.637	NPC172403
Remote Similarity	0.6364	NPC1820
Remote Similarity	0.6354	NPC67904
Remote Similarity	0.6348	NPC243626
Remote Similarity	0.6348	NPC230313
Remote Similarity	0.6347	NPC471604
Remote Similarity	0.6316	NPC469828
Remote Similarity	0.6308	NPC70201
Remote Similarity	0.6307	NPC473008
Remote Similarity	0.6294	NPC285941
Remote Similarity	0.6284	NPC314098
Remote Similarity	0.628	NPC257763
Remote Similarity	0.6278	NPC472191
Remote Similarity	0.6275	NPC204156
Remote Similarity	0.6271	NPC28510
Remote Similarity	0.6267	NPC266425
Remote Similarity	0.6264	NPC127178
Remote Similarity	0.625	NPC477186
Remote Similarity	0.625	NPC41216
Remote Similarity	0.625	NPC95977
Remote Similarity	0.6242	NPC204867
Remote Similarity	0.6236	NPC204970
Remote Similarity	0.6236	NPC114039
Remote Similarity	0.6236	NPC206109
Remote Similarity	0.6232	NPC322735
Remote Similarity	0.6225	NPC173295
Remote Similarity	0.6221	NPC5167
Remote Similarity	0.6216	NPC87714
Remote Similarity	0.6216	NPC475147
Remote Similarity	0.6215	NPC174629
Remote Similarity	0.6212	NPC311660
Remote Similarity	0.6207	NPC84478
Remote Similarity	0.6196	NPC26850
Remote Similarity	0.619	NPC476518
Remote Similarity	0.619	NPC218323
Remote Similarity	0.6188	NPC161804
Remote Similarity	0.6187	NPC329190
Remote Similarity	0.618	NPC203628
Remote Similarity	0.6174	NPC160193
Remote Similarity	0.617	NPC323948
Remote Similarity	0.617	NPC475133
Remote Similarity	0.6158	NPC110741
Remote Similarity	0.6154	NPC234933
Remote Similarity	0.6154	NPC321133
Remote Similarity	0.6154	NPC121658
Remote Similarity	0.6154	NPC14651
Remote Similarity	0.6148	NPC44836
Remote Similarity	0.6141	NPC470586
Remote Similarity	0.6136	NPC262725
Remote Similarity	0.6129	NPC314682
Remote Similarity	0.6127	NPC287588
Remote Similarity	0.6127	NPC85613
Remote Similarity	0.6125	NPC144691
Remote Similarity	0.6124	NPC45389
Remote Similarity	0.6114	NPC179704
Remote Similarity	0.6114	NPC62069
Remote Similarity	0.6111	NPC254957
Remote Similarity	0.6108	NPC295898
Remote Similarity	0.6107	NPC471306
Remote Similarity	0.6107	NPC471321
Remote Similarity	0.6098	NPC23837
Remote Similarity	0.6092	NPC190461
Remote Similarity	0.6092	NPC197335
Remote Similarity	0.609	NPC328750
Remote Similarity	0.609	NPC188163
Remote Similarity	0.609	NPC213206
Remote Similarity	0.609	NPC474915
Remote Similarity	0.6087	NPC138830
Remote Similarity	0.6087	NPC21890
Remote Similarity	0.6083	NPC124576
Remote Similarity	0.608	NPC249405
Remote Similarity	0.6071	NPC471652
Remote Similarity	0.6067	NPC196026
Remote Similarity	0.6067	NPC200555
Remote Similarity	0.6066	NPC71124
Remote Similarity	0.6059	NPC310894
Remote Similarity	0.6057	NPC314659
Remote Similarity	0.6049	NPC13397
Remote Similarity	0.6047	NPC290069
Remote Similarity	0.6045	NPC276674
Remote Similarity	0.6045	NPC33902
Remote Similarity	0.6044	NPC303214
Remote Similarity	0.6043	NPC268077
Remote Similarity	0.6042	NPC53596
Remote Similarity	0.6042	NPC41801
Remote Similarity	0.6042	NPC471308
Remote Similarity	0.6042	NPC160120
Remote Similarity	0.6042	NPC289330
Remote Similarity	0.6042	NPC17388
Remote Similarity	0.6039	NPC166667
Remote Similarity	0.6038	NPC473769
Remote Similarity	0.6038	NPC130926
Remote Similarity	0.6027	NPC298486
Remote Similarity	0.6026	NPC313466
Remote Similarity	0.6024	NPC320064
Remote Similarity	0.6023	NPC111624
Remote Similarity	0.6022	NPC15987
Remote Similarity	0.6014	NPC329358
Remote Similarity	0.6014	NPC124776
Remote Similarity	0.6013	NPC29650
Remote Similarity	0.6012	NPC36168
Remote Similarity	0.6012	NPC9475
Remote Similarity	0.6012	NPC283152
Remote Similarity	0.6012	NPC220560
Remote Similarity	0.6011	NPC477161
Remote Similarity	0.6	NPC42383
Remote Similarity	0.6	NPC319645
Remote Similarity	0.6	NPC77777
Remote Similarity	0.6	NPC329747
Remote Similarity	0.6	NPC270301
Remote Similarity	0.6	NPC253429
Remote Similarity	0.6	NPC93593
Remote Similarity	0.6	NPC283079
Remote Similarity	0.599	NPC127996
Remote Similarity	0.599	NPC119722
Remote Similarity	0.5989	NPC207971
Remote Similarity	0.5987	NPC470925
Remote Similarity	0.5986	NPC258992
Remote Similarity	0.5986	NPC217277
Remote Similarity	0.5985	NPC307039
Remote Similarity	0.5985	NPC146530
Remote Similarity	0.5985	NPC97811
Remote Similarity	0.5974	NPC138365
Remote Similarity	0.5968	NPC232600
Remote Similarity	0.5967	NPC79213
Remote Similarity	0.5963	NPC16107
Remote Similarity	0.5963	NPC476144
Remote Similarity	0.5963	NPC51957
Remote Similarity	0.5963	NPC210437
Remote Similarity	0.5963	NPC106295
Remote Similarity	0.5962	NPC47986
Remote Similarity	0.5959	NPC473006
Remote Similarity	0.5957	NPC14339
Remote Similarity	0.5956	NPC194967
Remote Similarity	0.5956	NPC13880
Remote Similarity	0.5955	NPC87391
Remote Similarity	0.5954	NPC288943
Remote Similarity	0.5952	NPC206876
Remote Similarity	0.5952	NPC292143
Remote Similarity	0.5952	NPC139506
Remote Similarity	0.5949	NPC126556
Remote Similarity	0.5946	NPC325013
Remote Similarity	0.5946	NPC5374
Remote Similarity	0.5944	NPC312531
Remote Similarity	0.5943	NPC222592
Remote Similarity	0.5943	NPC168486
Remote Similarity	0.5941	NPC33507
Remote Similarity	0.594	NPC326792
Remote Similarity	0.594	NPC107101

Drug Structure

NPD849 OpenBabel08201723412D 22 21 0 0 0 0 0 0 0 0999 V2000 5.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.0981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M CHG 2 14 1 18 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	223.14
ALogP	-1.0164
MLogP	2.34
XLogP	1.763
HDA	2
HBD	0
Rotatable Bonds	9
TPSA	29.54
RO5 Violation	0