NPASS drugs

Drug Information

Drug ID:	NPD904
Drug Name:	Isomalt
Molecular Formula:	C12H24O11
Canonical SMILES:	OCC([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O
Standard InCHI:	InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
Standard InCHIKey:	SERLAGPUMNYUCK-BLEZHGCXSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD904

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	563
0.1-0.2	5774
0.2-0.3	13475
0.3-0.4	7164
0.4-0.5	2982
0.5-0.6	655
0.6-0.7	161
0.7-0.8	49
0.8-0.85	24
0.85-0.9	22
0.9-0.95	5
0.95-1	16

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	NPC326533
High Similarity	0.9592	NPC67660
High Similarity	0.9592	NPC130683
High Similarity	0.9592	NPC145112
High Similarity	0.9592	NPC269166
High Similarity	0.9592	NPC246558
High Similarity	0.9592	NPC242073
High Similarity	0.9592	NPC107914
High Similarity	0.9592	NPC58629
High Similarity	0.9592	NPC165198
High Similarity	0.9592	NPC157514
High Similarity	0.9592	NPC89145
High Similarity	0.9592	NPC323361
High Similarity	0.9583	NPC124963
High Similarity	0.9583	NPC23134
High Similarity	0.9583	NPC233726
High Similarity	0.94	NPC303727
High Similarity	0.9167	NPC157193
High Similarity	0.9167	NPC282143
High Similarity	0.9167	NPC299781
High Similarity	0.9167	NPC42503
High Similarity	0.898	NPC323574
High Similarity	0.8958	NPC14144
High Similarity	0.8936	NPC165846
High Similarity	0.8936	NPC255377
High Similarity	0.8936	NPC69445
High Similarity	0.8936	NPC199857
High Similarity	0.8936	NPC21209
High Similarity	0.8936	NPC73906
High Similarity	0.8936	NPC92246
High Similarity	0.8936	NPC285364
High Similarity	0.8936	NPC176017
High Similarity	0.8936	NPC289758
High Similarity	0.8868	NPC219040
High Similarity	0.8868	NPC472025
High Similarity	0.875	NPC277475
High Similarity	0.875	NPC321087
High Similarity	0.8704	NPC290179
High Similarity	0.8704	NPC317023
High Similarity	0.8704	NPC34877
High Similarity	0.8679	NPC148424
High Similarity	0.8511	NPC70756
High Similarity	0.8511	NPC320240
Intermediate Similarity	0.84	NPC82512
Intermediate Similarity	0.8393	NPC477757
Intermediate Similarity	0.8393	NPC477762
Intermediate Similarity	0.8393	NPC472026
Intermediate Similarity	0.8393	NPC477763
Intermediate Similarity	0.8393	NPC477750
Intermediate Similarity	0.8393	NPC477755
Intermediate Similarity	0.8393	NPC477753
Intermediate Similarity	0.8364	NPC320032
Intermediate Similarity	0.8364	NPC322855
Intermediate Similarity	0.8298	NPC298699
Intermediate Similarity	0.8298	NPC291502
Intermediate Similarity	0.8298	NPC213159
Intermediate Similarity	0.8298	NPC86191
Intermediate Similarity	0.8298	NPC134252
Intermediate Similarity	0.8298	NPC317182
Intermediate Similarity	0.8214	NPC143326
Intermediate Similarity	0.8113	NPC314821
Intermediate Similarity	0.8113	NPC317501
Intermediate Similarity	0.8113	NPC317626
Intermediate Similarity	0.8103	NPC268243
Intermediate Similarity	0.807	NPC155457
Intermediate Similarity	0.8	NPC252918
Intermediate Similarity	0.8	NPC230789
Intermediate Similarity	0.7966	NPC6848
Intermediate Similarity	0.7872	NPC266553
Intermediate Similarity	0.7833	NPC190418
Intermediate Similarity	0.7833	NPC471761
Intermediate Similarity	0.7833	NPC76881
Intermediate Similarity	0.7833	NPC471760
Intermediate Similarity	0.7833	NPC12040
Intermediate Similarity	0.7833	NPC147292
Intermediate Similarity	0.7797	NPC277570
Intermediate Similarity	0.7797	NPC325773
Intermediate Similarity	0.7755	NPC29721
Intermediate Similarity	0.7705	NPC477764
Intermediate Similarity	0.7705	NPC477756
Intermediate Similarity	0.7705	NPC477751
Intermediate Similarity	0.7705	NPC477752
Intermediate Similarity	0.7667	NPC31496
Intermediate Similarity	0.7667	NPC294813
Intermediate Similarity	0.7667	NPC13143
Intermediate Similarity	0.7581	NPC477760
Intermediate Similarity	0.7581	NPC477759
Intermediate Similarity	0.7581	NPC477754
Intermediate Similarity	0.7581	NPC477758
Intermediate Similarity	0.7581	NPC206601
Intermediate Similarity	0.7581	NPC32148
Intermediate Similarity	0.7581	NPC477761
Intermediate Similarity	0.7551	NPC320189
Intermediate Similarity	0.746	NPC50228
Intermediate Similarity	0.746	NPC97736
Intermediate Similarity	0.746	NPC250619
Intermediate Similarity	0.746	NPC67099
Intermediate Similarity	0.7344	NPC241265
Intermediate Similarity	0.7344	NPC211428
Intermediate Similarity	0.7344	NPC285003
Intermediate Similarity	0.7231	NPC53760
Intermediate Similarity	0.7231	NPC52268
Intermediate Similarity	0.7231	NPC474078
Intermediate Similarity	0.7231	NPC471879
Intermediate Similarity	0.7121	NPC185419
Intermediate Similarity	0.7121	NPC184550
Intermediate Similarity	0.7091	NPC329095
Intermediate Similarity	0.7015	NPC291228
Intermediate Similarity	0.7015	NPC163812
Intermediate Similarity	0.7015	NPC132938
Intermediate Similarity	0.7015	NPC169085
Intermediate Similarity	0.7015	NPC206823
Intermediate Similarity	0.7015	NPC225748
Intermediate Similarity	0.7015	NPC308096
Intermediate Similarity	0.7015	NPC9763
Intermediate Similarity	0.7015	NPC39266
Remote Similarity	0.6981	NPC88638
Remote Similarity	0.6964	NPC103672
Remote Similarity	0.6964	NPC320043
Remote Similarity	0.6923	NPC207656
Remote Similarity	0.6923	NPC107091
Remote Similarity	0.6912	NPC166250
Remote Similarity	0.6909	NPC322158
Remote Similarity	0.6909	NPC329128
Remote Similarity	0.6897	NPC326557
Remote Similarity	0.6809	NPC293908
Remote Similarity	0.6809	NPC86412
Remote Similarity	0.6809	NPC325034
Remote Similarity	0.6809	NPC66052
Remote Similarity	0.6809	NPC192065
Remote Similarity	0.6765	NPC55652
Remote Similarity	0.6714	NPC477350
Remote Similarity	0.6714	NPC279575
Remote Similarity	0.6667	NPC258690
Remote Similarity	0.6667	NPC308489
Remote Similarity	0.6667	NPC472174
Remote Similarity	0.6667	NPC472173
Remote Similarity	0.6667	NPC317651
Remote Similarity	0.662	NPC476783
Remote Similarity	0.662	NPC110813
Remote Similarity	0.662	NPC476782
Remote Similarity	0.662	NPC216883
Remote Similarity	0.662	NPC476781
Remote Similarity	0.6528	NPC477325
Remote Similarity	0.6528	NPC475425
Remote Similarity	0.6528	NPC113745
Remote Similarity	0.6528	NPC477330
Remote Similarity	0.6528	NPC272841
Remote Similarity	0.6528	NPC477328
Remote Similarity	0.6528	NPC133377
Remote Similarity	0.6528	NPC477329
Remote Similarity	0.6528	NPC109887
Remote Similarity	0.6528	NPC477326
Remote Similarity	0.6528	NPC477320
Remote Similarity	0.6528	NPC477323
Remote Similarity	0.6528	NPC316807
Remote Similarity	0.6528	NPC98750
Remote Similarity	0.6528	NPC281563
Remote Similarity	0.6528	NPC146380
Remote Similarity	0.6528	NPC150557
Remote Similarity	0.6522	NPC470659
Remote Similarity	0.6522	NPC470660
Remote Similarity	0.6522	NPC248427
Remote Similarity	0.6515	NPC179823
Remote Similarity	0.6479	NPC229655
Remote Similarity	0.6479	NPC326661
Remote Similarity	0.6471	NPC111882
Remote Similarity	0.6471	NPC88278
Remote Similarity	0.6471	NPC227707
Remote Similarity	0.6471	NPC99573
Remote Similarity	0.6471	NPC102981
Remote Similarity	0.6438	NPC85759
Remote Similarity	0.6438	NPC158302
Remote Similarity	0.6438	NPC477346
Remote Similarity	0.6438	NPC146992
Remote Similarity	0.6438	NPC477344
Remote Similarity	0.6438	NPC179933
Remote Similarity	0.6438	NPC22742
Remote Similarity	0.6438	NPC70574
Remote Similarity	0.6438	NPC294748
Remote Similarity	0.6438	NPC100204
Remote Similarity	0.6438	NPC318258
Remote Similarity	0.6438	NPC83248
Remote Similarity	0.6438	NPC170595
Remote Similarity	0.6429	NPC138273
Remote Similarity	0.6389	NPC188793
Remote Similarity	0.6364	NPC129100
Remote Similarity	0.6364	NPC291650
Remote Similarity	0.6364	NPC322801
Remote Similarity	0.6351	NPC471420
Remote Similarity	0.6351	NPC267592
Remote Similarity	0.6351	NPC163362
Remote Similarity	0.6351	NPC127295
Remote Similarity	0.6324	NPC327753
Remote Similarity	0.6324	NPC223174
Remote Similarity	0.6324	NPC327486
Remote Similarity	0.6301	NPC177343
Remote Similarity	0.6267	NPC472201
Remote Similarity	0.6267	NPC123204
Remote Similarity	0.6267	NPC259294

Drug Structure

NPD904 OpenBabel08201723412D 32 32 0 0 1 0 0 0 0 0999 V2000 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 3 1 1 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 2 1 1 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 1 0 0 0 8 18 1 1 0 0 0 9 10 1 0 0 0 0 9 19 1 6 0 0 0 10 11 1 0 0 0 0 10 20 1 1 0 0 0 11 12 1 0 0 0 0 11 21 1 6 0 0 0 12 22 1 6 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 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	344.13
ALogP	-4.6871
MLogP	1.57
XLogP	-5.004
HDA	11
HBD	9
Rotatable Bonds	17
TPSA	200.53
RO5 Violation	2