NPASS drugs

Drug Information

Drug ID:	NPD884
Drug Name:
Molecular Formula:	C12H21NO8S
Canonical SMILES:	NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H](C2OC(O1)(C)C)OC(O3)(C)C
Standard InCHI:	InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9?,12+/m1/s1
Standard InCHIKey:	KJADKKWYZYXHBB-QCRMXMCDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD884

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	171
0.1-0.2	8428
0.2-0.3	14468
0.3-0.4	6141
0.4-0.5	1487
0.5-0.6	134
0.6-0.7	56
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC326557
Intermediate Similarity	0.7241	NPC323361
Intermediate Similarity	0.7241	NPC130683
Intermediate Similarity	0.7143	NPC82512
Intermediate Similarity	0.7049	NPC219040
Remote Similarity	0.6897	NPC124963
Remote Similarity	0.6897	NPC326533
Remote Similarity	0.6897	NPC233726
Remote Similarity	0.6897	NPC23134
Remote Similarity	0.6833	NPC303727
Remote Similarity	0.6786	NPC230789
Remote Similarity	0.6786	NPC252918
Remote Similarity	0.6724	NPC323574
Remote Similarity	0.6719	NPC472026
Remote Similarity	0.6667	NPC89145
Remote Similarity	0.6667	NPC246558
Remote Similarity	0.6667	NPC165198
Remote Similarity	0.6667	NPC107914
Remote Similarity	0.6667	NPC67660
Remote Similarity	0.6667	NPC290179
Remote Similarity	0.6667	NPC34877
Remote Similarity	0.6667	NPC58629
Remote Similarity	0.6667	NPC242073
Remote Similarity	0.6667	NPC145112
Remote Similarity	0.6667	NPC157514
Remote Similarity	0.6667	NPC269166
Remote Similarity	0.6552	NPC299781
Remote Similarity	0.6552	NPC282143
Remote Similarity	0.6552	NPC157193
Remote Similarity	0.6552	NPC42503
Remote Similarity	0.6508	NPC472025
Remote Similarity	0.6429	NPC85078
Remote Similarity	0.6379	NPC14144
Remote Similarity	0.6349	NPC148424
Remote Similarity	0.6308	NPC143326
Remote Similarity	0.6269	NPC268243
Remote Similarity	0.625	NPC70756
Remote Similarity	0.625	NPC29721
Remote Similarity	0.625	NPC320240
Remote Similarity	0.6212	NPC477755
Remote Similarity	0.6212	NPC477753
Remote Similarity	0.6212	NPC477757
Remote Similarity	0.6212	NPC477762
Remote Similarity	0.6212	NPC477750
Remote Similarity	0.6212	NPC477763
Remote Similarity	0.6207	NPC321087
Remote Similarity	0.6207	NPC277475
Remote Similarity	0.6154	NPC322855
Remote Similarity	0.6154	NPC320032
Remote Similarity	0.6154	NPC317023
Remote Similarity	0.6081	NPC138273
Remote Similarity	0.6034	NPC69445
Remote Similarity	0.6034	NPC165846
Remote Similarity	0.6034	NPC289758
Remote Similarity	0.6034	NPC199857
Remote Similarity	0.6034	NPC73906
Remote Similarity	0.6034	NPC21209
Remote Similarity	0.6034	NPC285364
Remote Similarity	0.6034	NPC255377
Remote Similarity	0.6034	NPC92246
Remote Similarity	0.6034	NPC176017
Remote Similarity	0.597	NPC155457
Remote Similarity	0.5857	NPC471760
Remote Similarity	0.5857	NPC12040
Remote Similarity	0.5857	NPC76881
Remote Similarity	0.5857	NPC190418
Remote Similarity	0.5857	NPC471761
Remote Similarity	0.5857	NPC147292
Remote Similarity	0.5833	NPC112363
Remote Similarity	0.5811	NPC185419
Remote Similarity	0.5811	NPC184550
Remote Similarity	0.5806	NPC329095
Remote Similarity	0.5797	NPC325773
Remote Similarity	0.5797	NPC277570
Remote Similarity	0.5775	NPC477751
Remote Similarity	0.5775	NPC477752
Remote Similarity	0.5775	NPC477756
Remote Similarity	0.5775	NPC477764
Remote Similarity	0.5733	NPC291228
Remote Similarity	0.5733	NPC308096
Remote Similarity	0.5714	NPC13143
Remote Similarity	0.5714	NPC294813
Remote Similarity	0.5714	NPC6848
Remote Similarity	0.5714	NPC266553
Remote Similarity	0.5714	NPC320043
Remote Similarity	0.5714	NPC103672
Remote Similarity	0.5714	NPC31496
Remote Similarity	0.5694	NPC477758
Remote Similarity	0.5694	NPC206601
Remote Similarity	0.5694	NPC477759
Remote Similarity	0.5694	NPC477760
Remote Similarity	0.5694	NPC477761
Remote Similarity	0.5694	NPC477754
Remote Similarity	0.5625	NPC317501
Remote Similarity	0.5625	NPC314821
Remote Similarity	0.5625	NPC317626
Remote Similarity	0.5616	NPC97736
Remote Similarity	0.5616	NPC67099
Remote Similarity	0.5616	NPC250619
Remote Similarity	0.5616	NPC50228

Drug Structure

NPD884 OpenBabel08201723412D 24 26 0 0 1 0 0 0 0 0999 V2000 4.8006 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -4.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -3.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 -1.7955 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 2.8551 -2.7091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2673 -3.5181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2728 -3.4135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8061 -4.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -3.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -3.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -4.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -4.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 -2.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 5 1 1 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 1 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 6 1 1 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 22 2 0 0 0 0 15 22 2 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000928
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56842108
ChEBI
CAS Number

Drug Properties

Molecular Weight	339.10
ALogP	-1.5374
MLogP	1.68
XLogP	-1.204
HDA	9
HBD	1
Rotatable Bonds	8
TPSA	123.92
RO5 Violation	0