NPASS drugs

Drug Information

Drug ID:	NPD9204
Drug Name:	Deanol Aceglumate
Molecular Formula:	C7H11NO5.C4H11NO
Canonical SMILES:	OC(=O)CCC(C(=O)O)N=C(O)C.OCCN(C)C
Standard InCHI:	InChI=1S/C7H11NO5.C4H11NO/c1-4(9)8-5(7(12)13)2-3-6(10)11;1-5(2)3-4-6/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13);6H,3-4H2,1-2H3
Standard InCHIKey:	WKAVKKUXZAWHDM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9204

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	106
0.1-0.2	16108
0.2-0.3	11731
0.3-0.4	2213
0.4-0.5	452
0.5-0.6	181
0.6-0.7	67
0.7-0.8	21
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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	NPC263065
High Similarity	1.0	NPC189178
High Similarity	0.8846	NPC322573
Intermediate Similarity	0.8421	NPC327252
Intermediate Similarity	0.8393	NPC143722
Intermediate Similarity	0.8333	NPC325985
Intermediate Similarity	0.8333	NPC38463
Intermediate Similarity	0.8269	NPC29950
Intermediate Similarity	0.8269	NPC19576
Intermediate Similarity	0.8077	NPC273330
Intermediate Similarity	0.8077	NPC137958
Intermediate Similarity	0.7925	NPC322946
Intermediate Similarity	0.7895	NPC321536
Intermediate Similarity	0.7818	NPC2801
Intermediate Similarity	0.7778	NPC197087
Intermediate Similarity	0.7778	NPC190184
Intermediate Similarity	0.7736	NPC327239
Intermediate Similarity	0.7377	NPC289691
Intermediate Similarity	0.7358	NPC227850
Intermediate Similarity	0.7258	NPC174304
Intermediate Similarity	0.7258	NPC325597
Intermediate Similarity	0.7241	NPC317147
Intermediate Similarity	0.7241	NPC318260
Intermediate Similarity	0.7119	NPC176164
Intermediate Similarity	0.7119	NPC189301
Intermediate Similarity	0.7115	NPC118459
Intermediate Similarity	0.7115	NPC327698
Intermediate Similarity	0.7	NPC316826
Intermediate Similarity	0.7	NPC254541
Intermediate Similarity	0.7	NPC321468
Intermediate Similarity	0.7	NPC317143
Intermediate Similarity	0.7	NPC327748
Remote Similarity	0.6923	NPC319046
Remote Similarity	0.6909	NPC328378
Remote Similarity	0.6885	NPC327170
Remote Similarity	0.6885	NPC329564
Remote Similarity	0.6875	NPC325534
Remote Similarity	0.6818	NPC126779
Remote Similarity	0.6721	NPC320598
Remote Similarity	0.6667	NPC248970
Remote Similarity	0.6667	NPC297220
Remote Similarity	0.6667	NPC306238
Remote Similarity	0.6607	NPC43204
Remote Similarity	0.6607	NPC84636
Remote Similarity	0.6607	NPC174246
Remote Similarity	0.6607	NPC245027
Remote Similarity	0.6607	NPC62045
Remote Similarity	0.6607	NPC162620
Remote Similarity	0.6607	NPC226027
Remote Similarity	0.6562	NPC88898
Remote Similarity	0.6562	NPC106216
Remote Similarity	0.6515	NPC118524
Remote Similarity	0.6481	NPC329263
Remote Similarity	0.6471	NPC327250
Remote Similarity	0.6462	NPC50047
Remote Similarity	0.6441	NPC321118
Remote Similarity	0.6441	NPC316889
Remote Similarity	0.6429	NPC93081
Remote Similarity	0.6429	NPC140872
Remote Similarity	0.6389	NPC59867
Remote Similarity	0.6346	NPC326992
Remote Similarity	0.6346	NPC168375
Remote Similarity	0.6346	NPC121517
Remote Similarity	0.6333	NPC327831
Remote Similarity	0.6316	NPC316231
Remote Similarity	0.6316	NPC112890
Remote Similarity	0.6316	NPC324825
Remote Similarity	0.6308	NPC145658
Remote Similarity	0.6269	NPC188231
Remote Similarity	0.6269	NPC222327
Remote Similarity	0.625	NPC260324
Remote Similarity	0.625	NPC477644
Remote Similarity	0.625	NPC125575
Remote Similarity	0.623	NPC313263
Remote Similarity	0.6207	NPC319110
Remote Similarity	0.6207	NPC329181
Remote Similarity	0.619	NPC473599
Remote Similarity	0.6167	NPC183845
Remote Similarity	0.6167	NPC279661
Remote Similarity	0.614	NPC153370
Remote Similarity	0.6129	NPC278209
Remote Similarity	0.6119	NPC470108
Remote Similarity	0.6111	NPC291186
Remote Similarity	0.6111	NPC167986
Remote Similarity	0.6094	NPC68974
Remote Similarity	0.6078	NPC206924
Remote Similarity	0.6061	NPC57420
Remote Similarity	0.6056	NPC315897
Remote Similarity	0.6053	NPC475542
Remote Similarity	0.6029	NPC470109
Remote Similarity	0.6026	NPC145748
Remote Similarity	0.6026	NPC155670
Remote Similarity	0.6026	NPC95478
Remote Similarity	0.6	NPC329495
Remote Similarity	0.6	NPC132307
Remote Similarity	0.6	NPC325097
Remote Similarity	0.6	NPC477642
Remote Similarity	0.6	NPC478256
Remote Similarity	0.6	NPC126925
Remote Similarity	0.5962	NPC18188
Remote Similarity	0.5962	NPC325454
Remote Similarity	0.5949	NPC227051
Remote Similarity	0.5942	NPC81647
Remote Similarity	0.5942	NPC470110
Remote Similarity	0.5882	NPC229838
Remote Similarity	0.5867	NPC316242
Remote Similarity	0.5846	NPC321419
Remote Similarity	0.5833	NPC155156
Remote Similarity	0.5833	NPC477643
Remote Similarity	0.5833	NPC200550
Remote Similarity	0.5833	NPC320865
Remote Similarity	0.5833	NPC477641
Remote Similarity	0.5821	NPC282178
Remote Similarity	0.5818	NPC276294
Remote Similarity	0.5789	NPC315535
Remote Similarity	0.5789	NPC478017
Remote Similarity	0.5789	NPC315131
Remote Similarity	0.5781	NPC245346
Remote Similarity	0.5781	NPC302003
Remote Similarity	0.5781	NPC11433
Remote Similarity	0.5781	NPC190385
Remote Similarity	0.5775	NPC476285
Remote Similarity	0.5775	NPC476291
Remote Similarity	0.5769	NPC84128
Remote Similarity	0.5769	NPC53858
Remote Similarity	0.5769	NPC69179
Remote Similarity	0.5763	NPC80350
Remote Similarity	0.5758	NPC118429
Remote Similarity	0.5741	NPC66043
Remote Similarity	0.5741	NPC53449
Remote Similarity	0.5738	NPC333075
Remote Similarity	0.5738	NPC274499
Remote Similarity	0.5738	NPC8488
Remote Similarity	0.5733	NPC472594
Remote Similarity	0.5714	NPC323974
Remote Similarity	0.5714	NPC198301
Remote Similarity	0.5714	NPC43264
Remote Similarity	0.5694	NPC328457
Remote Similarity	0.5692	NPC268927
Remote Similarity	0.5692	NPC276928
Remote Similarity	0.5692	NPC64250
Remote Similarity	0.569	NPC101249
Remote Similarity	0.5667	NPC27359
Remote Similarity	0.5667	NPC295832
Remote Similarity	0.5667	NPC198398
Remote Similarity	0.5667	NPC319175
Remote Similarity	0.5667	NPC315977
Remote Similarity	0.5658	NPC314680
Remote Similarity	0.5634	NPC472579
Remote Similarity	0.5634	NPC474299
Remote Similarity	0.5634	NPC28348
Remote Similarity	0.5634	NPC474298
Remote Similarity	0.5634	NPC473985
Remote Similarity	0.5634	NPC475808
Remote Similarity	0.5625	NPC174368
Remote Similarity	0.5616	NPC141325
Remote Similarity	0.5614	NPC208793
Remote Similarity	0.5614	NPC285322
Remote Similarity	0.5606	NPC177191

Drug Structure

NPD9204 OpenBabel08211713262D 23 21 0 0 1 0 0 0 0 0999 V2000 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 2 3 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 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	189.06
ALogP	-0.9616
MLogP	1.57
XLogP	-0.727
HDA	6
HBD	3
Rotatable Bonds	9
TPSA	107.19
RO5 Violation	0