NPASS drugs

Drug Information

Drug ID:	NPD2267
Drug Name:	seprilose
Molecular Formula:	C16H30O6
Canonical SMILES:	CCCCCCCO[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H](CO)O
Standard InCHI:	InChI=1S/C16H30O6/c1-4-5-6-7-8-9-19-13-12(11(18)10-17)20-15-14(13)21-16(2,3)22-15/h11-15,17-18H,4-10H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
Standard InCHIKey:	GWSUUEYOBZZHIJ-UXXRCYHCSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2267

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	386
0.1-0.2	4509
0.2-0.3	12764
0.3-0.4	7940
0.4-0.5	3794
0.5-0.6	1240
0.6-0.7	170
0.7-0.8	67
0.8-0.85	18
0.85-0.9	2
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
High Similarity	0.8654	NPC82512
High Similarity	0.8571	NPC148424
Intermediate Similarity	0.8364	NPC323361
Intermediate Similarity	0.8364	NPC130683
Intermediate Similarity	0.8333	NPC233726
Intermediate Similarity	0.8333	NPC23134
Intermediate Similarity	0.8333	NPC124963
Intermediate Similarity	0.8305	NPC472026
Intermediate Similarity	0.8269	NPC252918
Intermediate Similarity	0.8269	NPC230789
Intermediate Similarity	0.8148	NPC323574
Intermediate Similarity	0.8103	NPC219040
Intermediate Similarity	0.8103	NPC472025
Intermediate Similarity	0.8	NPC477762
Intermediate Similarity	0.8	NPC326533
Intermediate Similarity	0.8	NPC477757
Intermediate Similarity	0.8	NPC477755
Intermediate Similarity	0.8	NPC477753
Intermediate Similarity	0.8	NPC477750
Intermediate Similarity	0.8	NPC477763
Intermediate Similarity	0.7966	NPC34877
Intermediate Similarity	0.7966	NPC290179
Intermediate Similarity	0.7963	NPC42503
Intermediate Similarity	0.7963	NPC299781
Intermediate Similarity	0.7963	NPC157193
Intermediate Similarity	0.7963	NPC282143
Intermediate Similarity	0.7895	NPC303727
Intermediate Similarity	0.7778	NPC14144
Intermediate Similarity	0.7719	NPC67660
Intermediate Similarity	0.7719	NPC165198
Intermediate Similarity	0.7719	NPC242073
Intermediate Similarity	0.7719	NPC269166
Intermediate Similarity	0.7719	NPC58629
Intermediate Similarity	0.7719	NPC246558
Intermediate Similarity	0.7719	NPC145112
Intermediate Similarity	0.7719	NPC107914
Intermediate Similarity	0.7719	NPC89145
Intermediate Similarity	0.7719	NPC157514
Intermediate Similarity	0.7692	NPC29721
Intermediate Similarity	0.7593	NPC321087
Intermediate Similarity	0.7593	NPC277475
Intermediate Similarity	0.75	NPC320189
Intermediate Similarity	0.75	NPC471761
Intermediate Similarity	0.75	NPC190418
Intermediate Similarity	0.75	NPC471760
Intermediate Similarity	0.746	NPC325773
Intermediate Similarity	0.7407	NPC285364
Intermediate Similarity	0.7407	NPC176017
Intermediate Similarity	0.7407	NPC289758
Intermediate Similarity	0.7407	NPC199857
Intermediate Similarity	0.7407	NPC73906
Intermediate Similarity	0.7407	NPC165846
Intermediate Similarity	0.7407	NPC92246
Intermediate Similarity	0.7407	NPC21209
Intermediate Similarity	0.7407	NPC255377
Intermediate Similarity	0.7407	NPC69445
Intermediate Similarity	0.7385	NPC477756
Intermediate Similarity	0.7385	NPC477764
Intermediate Similarity	0.7385	NPC477751
Intermediate Similarity	0.7385	NPC477752
Intermediate Similarity	0.7377	NPC322855
Intermediate Similarity	0.7377	NPC317023
Intermediate Similarity	0.7377	NPC320032
Intermediate Similarity	0.7353	NPC184550
Intermediate Similarity	0.7353	NPC185419
Intermediate Similarity	0.7273	NPC477754
Intermediate Similarity	0.7273	NPC206601
Intermediate Similarity	0.7273	NPC477759
Intermediate Similarity	0.7273	NPC477758
Intermediate Similarity	0.7273	NPC477761
Intermediate Similarity	0.7273	NPC477760
Intermediate Similarity	0.7258	NPC143326
Intermediate Similarity	0.7246	NPC308096
Intermediate Similarity	0.7246	NPC291228
Intermediate Similarity	0.7188	NPC268243
Intermediate Similarity	0.7188	NPC277570
Intermediate Similarity	0.7164	NPC67099
Intermediate Similarity	0.7164	NPC50228
Intermediate Similarity	0.7164	NPC97736
Intermediate Similarity	0.7143	NPC155457
Intermediate Similarity	0.7143	NPC138273
Intermediate Similarity	0.7077	NPC476702
Intermediate Similarity	0.7059	NPC241265
Intermediate Similarity	0.7059	NPC211428
Intermediate Similarity	0.7059	NPC285003
Intermediate Similarity	0.7037	NPC70756
Intermediate Similarity	0.7037	NPC320240
Remote Similarity	0.697	NPC12040
Remote Similarity	0.697	NPC147292
Remote Similarity	0.697	NPC76881
Remote Similarity	0.6957	NPC52268
Remote Similarity	0.6957	NPC53760
Remote Similarity	0.6885	NPC326557
Remote Similarity	0.6852	NPC86191
Remote Similarity	0.6852	NPC298699
Remote Similarity	0.6852	NPC213159
Remote Similarity	0.6852	NPC134252
Remote Similarity	0.6852	NPC291502
Remote Similarity	0.6852	NPC317182
Remote Similarity	0.6842	NPC112363
Remote Similarity	0.6818	NPC294813
Remote Similarity	0.6818	NPC6848
Remote Similarity	0.6818	NPC13143
Remote Similarity	0.6818	NPC31496
Remote Similarity	0.678	NPC329095
Remote Similarity	0.6761	NPC169085
Remote Similarity	0.6761	NPC9763
Remote Similarity	0.6761	NPC39266
Remote Similarity	0.6761	NPC248427
Remote Similarity	0.6761	NPC206823
Remote Similarity	0.6761	NPC163812
Remote Similarity	0.6761	NPC225748
Remote Similarity	0.6714	NPC471879
Remote Similarity	0.6714	NPC474078
Remote Similarity	0.6712	NPC279575
Remote Similarity	0.6667	NPC250619
Remote Similarity	0.6667	NPC308489
Remote Similarity	0.6667	NPC322148
Remote Similarity	0.6667	NPC320043
Remote Similarity	0.6667	NPC166250
Remote Similarity	0.6667	NPC103672
Remote Similarity	0.6622	NPC188793
Remote Similarity	0.661	NPC322158
Remote Similarity	0.661	NPC329128
Remote Similarity	0.6607	NPC62014
Remote Similarity	0.6557	NPC317626
Remote Similarity	0.6557	NPC314821
Remote Similarity	0.6557	NPC317501
Remote Similarity	0.6528	NPC470659
Remote Similarity	0.6528	NPC470660
Remote Similarity	0.6528	NPC55652
Remote Similarity	0.6522	NPC179823
Remote Similarity	0.65	NPC268633
Remote Similarity	0.65	NPC107603
Remote Similarity	0.6486	NPC107963
Remote Similarity	0.6486	NPC477350
Remote Similarity	0.6481	NPC266553
Remote Similarity	0.6456	NPC18953
Remote Similarity	0.6452	NPC289979
Remote Similarity	0.6447	NPC170595
Remote Similarity	0.64	NPC476781
Remote Similarity	0.64	NPC476783
Remote Similarity	0.64	NPC476782
Remote Similarity	0.64	NPC216883
Remote Similarity	0.6379	NPC8597
Remote Similarity	0.6346	NPC313405
Remote Similarity	0.6316	NPC146380
Remote Similarity	0.6316	NPC207656
Remote Similarity	0.6316	NPC281563
Remote Similarity	0.6316	NPC477330
Remote Similarity	0.6316	NPC475425
Remote Similarity	0.6316	NPC177343
Remote Similarity	0.6316	NPC477329
Remote Similarity	0.6316	NPC107091
Remote Similarity	0.6316	NPC477320
Remote Similarity	0.6316	NPC272841
Remote Similarity	0.6316	NPC109887
Remote Similarity	0.6316	NPC477323
Remote Similarity	0.6316	NPC477328
Remote Similarity	0.6316	NPC477325
Remote Similarity	0.6316	NPC113745
Remote Similarity	0.6316	NPC477326
Remote Similarity	0.6286	NPC32148
Remote Similarity	0.6282	NPC216941
Remote Similarity	0.625	NPC288471
Remote Similarity	0.625	NPC473791
Remote Similarity	0.6234	NPC477344
Remote Similarity	0.6234	NPC477346
Remote Similarity	0.6234	NPC85759
Remote Similarity	0.6234	NPC22742
Remote Similarity	0.6234	NPC158302
Remote Similarity	0.6234	NPC146992
Remote Similarity	0.6234	NPC294748
Remote Similarity	0.622	NPC110365
Remote Similarity	0.622	NPC213658
Remote Similarity	0.622	NPC62202
Remote Similarity	0.622	NPC45833
Remote Similarity	0.6216	NPC472174
Remote Similarity	0.6216	NPC472173
Remote Similarity	0.6212	NPC174485
Remote Similarity	0.6203	NPC475849
Remote Similarity	0.619	NPC320588
Remote Similarity	0.619	NPC53463
Remote Similarity	0.619	NPC469937
Remote Similarity	0.619	NPC23155
Remote Similarity	0.6182	NPC152008
Remote Similarity	0.6154	NPC471420
Remote Similarity	0.6154	NPC325034
Remote Similarity	0.6154	NPC293908
Remote Similarity	0.6154	NPC86412
Remote Similarity	0.6154	NPC66052
Remote Similarity	0.6154	NPC192065
Remote Similarity	0.6154	NPC186588
Remote Similarity	0.6154	NPC267592
Remote Similarity	0.6145	NPC470872
Remote Similarity	0.6145	NPC470009
Remote Similarity	0.6133	NPC228411
Remote Similarity	0.6125	NPC474266
Remote Similarity	0.6111	NPC197039
Remote Similarity	0.6104	NPC150557

Drug Structure

NPD2267 OpenBabel08211701392D 24 25 0 0 1 0 0 0 0 0999 V2000 8.2438 -2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 -0.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4104 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9171 -2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0837 -2.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 -2.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 -1.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -0.8603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4292 -0.8539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9432 -1.6822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9717 -1.6822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9717 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4860 -0.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 -1.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 0.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 -2.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6822 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 5.2708 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 11 10 1 6 0 0 0 11 18 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 6 0 0 0 14 15 1 0 0 0 0 14 21 1 1 0 0 0 15 20 1 1 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012802
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.20
ALogP	-2.8493
MLogP	2.56
XLogP	2.005
HDA	6
HBD	2
Rotatable Bonds	14
TPSA	77.38
RO5 Violation	0