NPASS drugs

Drug Information

Drug ID:	NPD5370
Drug Name:	TEI-6122
Molecular Formula:	C22H38O5S
Canonical SMILES:	CCCC[C@H](C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)OC)O)C
Standard InCHI:	InChI=1S/C22H38O5S/c1-4-5-9-16(2)14-17(23)11-12-18-19(24)15-20(25)22(18)28-13-8-6-7-10-21(26)27-3/h11-12,16-19,22-24H,4-10,13-15H2,1-3H3/b12-11+/t16-,17-,18+,19-,22-/m1/s1
Standard InCHIKey:	KMYUINCCFSNYPC-QHUARRPLSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5370

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	96
0.1-0.2	768
0.2-0.3	4101
0.3-0.4	12172
0.4-0.5	7170
0.5-0.6	5614
0.6-0.7	952
0.7-0.8	14
0.8-0.85	3
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	0.814	NPC201225
Intermediate Similarity	0.8068	NPC7414
Intermediate Similarity	0.8046	NPC115418
Intermediate Similarity	0.7955	NPC47031
Intermediate Similarity	0.7586	NPC279537
Intermediate Similarity	0.7416	NPC260814
Intermediate Similarity	0.7416	NPC323249
Intermediate Similarity	0.7416	NPC39547
Intermediate Similarity	0.7416	NPC27949
Intermediate Similarity	0.7363	NPC88735
Intermediate Similarity	0.7333	NPC164308
Intermediate Similarity	0.7222	NPC192006
Intermediate Similarity	0.7174	NPC316844
Intermediate Similarity	0.7053	NPC125290
Intermediate Similarity	0.7033	NPC218817
Intermediate Similarity	0.7033	NPC127526
Intermediate Similarity	0.7033	NPC11796
Remote Similarity	0.6947	NPC158756
Remote Similarity	0.6932	NPC67076
Remote Similarity	0.6932	NPC319163
Remote Similarity	0.6931	NPC54905
Remote Similarity	0.6931	NPC314009
Remote Similarity	0.6923	NPC281296
Remote Similarity	0.6923	NPC7563
Remote Similarity	0.6923	NPC116177
Remote Similarity	0.6923	NPC320630
Remote Similarity	0.6907	NPC477959
Remote Similarity	0.6907	NPC316629
Remote Similarity	0.6907	NPC86005
Remote Similarity	0.6889	NPC199445
Remote Similarity	0.6875	NPC261380
Remote Similarity	0.6875	NPC470755
Remote Similarity	0.686	NPC99619
Remote Similarity	0.686	NPC26500
Remote Similarity	0.6848	NPC121200
Remote Similarity	0.6848	NPC93763
Remote Similarity	0.6848	NPC267231
Remote Similarity	0.6848	NPC108816
Remote Similarity	0.6842	NPC69469
Remote Similarity	0.6842	NPC16488
Remote Similarity	0.6818	NPC42526
Remote Similarity	0.6818	NPC4299
Remote Similarity	0.6818	NPC318766
Remote Similarity	0.6809	NPC470241
Remote Similarity	0.6804	NPC261721
Remote Similarity	0.6804	NPC469910
Remote Similarity	0.6804	NPC316426
Remote Similarity	0.6804	NPC315395
Remote Similarity	0.6778	NPC227396
Remote Similarity	0.6771	NPC141193
Remote Similarity	0.6771	NPC96259
Remote Similarity	0.6754	NPC315974
Remote Similarity	0.6742	NPC126061
Remote Similarity	0.6737	NPC474252
Remote Similarity	0.6737	NPC85772
Remote Similarity	0.6735	NPC72513
Remote Similarity	0.6735	NPC179659
Remote Similarity	0.6735	NPC471738
Remote Similarity	0.6733	NPC469692
Remote Similarity	0.6733	NPC469645
Remote Similarity	0.6705	NPC470436
Remote Similarity	0.6705	NPC101622
Remote Similarity	0.6703	NPC260396
Remote Similarity	0.6701	NPC165162
Remote Similarity	0.6701	NPC255307
Remote Similarity	0.67	NPC475879
Remote Similarity	0.67	NPC106510
Remote Similarity	0.67	NPC145666
Remote Similarity	0.67	NPC313670
Remote Similarity	0.67	NPC71533
Remote Similarity	0.6667	NPC196653
Remote Similarity	0.6667	NPC477085
Remote Similarity	0.6667	NPC477785
Remote Similarity	0.6667	NPC131669
Remote Similarity	0.6667	NPC477786
Remote Similarity	0.6667	NPC477784
Remote Similarity	0.6667	NPC201939
Remote Similarity	0.6667	NPC53685
Remote Similarity	0.6667	NPC121825
Remote Similarity	0.6667	NPC473390
Remote Similarity	0.6667	NPC169575
Remote Similarity	0.6667	NPC474543
Remote Similarity	0.6667	NPC471465
Remote Similarity	0.6667	NPC470435
Remote Similarity	0.6667	NPC40746
Remote Similarity	0.6667	NPC475819
Remote Similarity	0.6667	NPC238425
Remote Similarity	0.6667	NPC476805
Remote Similarity	0.6667	NPC476803
Remote Similarity	0.6667	NPC472018
Remote Similarity	0.6635	NPC107243
Remote Similarity	0.6634	NPC111114
Remote Similarity	0.6634	NPC261607
Remote Similarity	0.6634	NPC300312
Remote Similarity	0.6633	NPC469483
Remote Similarity	0.6633	NPC475461
Remote Similarity	0.6633	NPC305475
Remote Similarity	0.6633	NPC476982
Remote Similarity	0.6632	NPC24417
Remote Similarity	0.6632	NPC52861
Remote Similarity	0.6632	NPC474980
Remote Similarity	0.6632	NPC191711
Remote Similarity	0.6632	NPC112868
Remote Similarity	0.663	NPC469514
Remote Similarity	0.663	NPC474447
Remote Similarity	0.6629	NPC472017
Remote Similarity	0.6628	NPC245947
Remote Similarity	0.6628	NPC136164
Remote Similarity	0.6628	NPC255863
Remote Similarity	0.6602	NPC472469
Remote Similarity	0.6602	NPC476488
Remote Similarity	0.6602	NPC476487
Remote Similarity	0.6598	NPC191476
Remote Similarity	0.6598	NPC114979
Remote Similarity	0.6598	NPC476804
Remote Similarity	0.6598	NPC295799
Remote Similarity	0.6596	NPC475210
Remote Similarity	0.6596	NPC89128
Remote Similarity	0.6593	NPC140287
Remote Similarity	0.6593	NPC474551
Remote Similarity	0.6571	NPC141191
Remote Similarity	0.6569	NPC475302
Remote Similarity	0.6566	NPC237540
Remote Similarity	0.6562	NPC89555
Remote Similarity	0.6562	NPC26624
Remote Similarity	0.6562	NPC229825
Remote Similarity	0.6559	NPC471061
Remote Similarity	0.6556	NPC477087
Remote Similarity	0.6556	NPC477086
Remote Similarity	0.6548	NPC243532
Remote Similarity	0.6535	NPC474232
Remote Similarity	0.6535	NPC316228
Remote Similarity	0.6531	NPC11804
Remote Similarity	0.6531	NPC21469
Remote Similarity	0.6531	NPC28887
Remote Similarity	0.6531	NPC475206
Remote Similarity	0.6526	NPC200446
Remote Similarity	0.6522	NPC60718
Remote Similarity	0.6517	NPC143396
Remote Similarity	0.6517	NPC236208
Remote Similarity	0.6512	NPC470320
Remote Similarity	0.6505	NPC65829
Remote Similarity	0.6505	NPC167219
Remote Similarity	0.6505	NPC5418
Remote Similarity	0.6495	NPC161045
Remote Similarity	0.6495	NPC250315
Remote Similarity	0.6495	NPC318468
Remote Similarity	0.6489	NPC182292
Remote Similarity	0.6489	NPC231739
Remote Similarity	0.6489	NPC478122
Remote Similarity	0.6486	NPC329305
Remote Similarity	0.6484	NPC167145
Remote Similarity	0.6484	NPC275098
Remote Similarity	0.6484	NPC238948
Remote Similarity	0.6484	NPC215745
Remote Similarity	0.6484	NPC12815
Remote Similarity	0.6476	NPC57416
Remote Similarity	0.6476	NPC169205
Remote Similarity	0.6476	NPC53844
Remote Similarity	0.6476	NPC475894
Remote Similarity	0.6471	NPC321838
Remote Similarity	0.6471	NPC142838
Remote Similarity	0.6465	NPC202394
Remote Similarity	0.6465	NPC116575
Remote Similarity	0.6465	NPC278283
Remote Similarity	0.6458	NPC471325
Remote Similarity	0.6458	NPC325031
Remote Similarity	0.6455	NPC91034
Remote Similarity	0.6452	NPC110461
Remote Similarity	0.6452	NPC256640
Remote Similarity	0.6452	NPC271070
Remote Similarity	0.6452	NPC12740
Remote Similarity	0.6452	NPC61863
Remote Similarity	0.6452	NPC205615
Remote Similarity	0.6452	NPC16279
Remote Similarity	0.6444	NPC69462
Remote Similarity	0.6437	NPC326268
Remote Similarity	0.6437	NPC318420
Remote Similarity	0.6436	NPC51358
Remote Similarity	0.6436	NPC268298
Remote Similarity	0.6436	NPC295312
Remote Similarity	0.6436	NPC477215
Remote Similarity	0.6436	NPC474032
Remote Similarity	0.6436	NPC476388
Remote Similarity	0.6436	NPC307092
Remote Similarity	0.6429	NPC474776
Remote Similarity	0.6429	NPC219966
Remote Similarity	0.6429	NPC31086
Remote Similarity	0.6422	NPC309190
Remote Similarity	0.6421	NPC82488
Remote Similarity	0.6421	NPC470244
Remote Similarity	0.6421	NPC19841
Remote Similarity	0.6421	NPC113363
Remote Similarity	0.6421	NPC209995
Remote Similarity	0.6421	NPC308545
Remote Similarity	0.6421	NPC167881
Remote Similarity	0.6421	NPC470239
Remote Similarity	0.6421	NPC55304
Remote Similarity	0.6421	NPC321728
Remote Similarity	0.6421	NPC98557

Drug Structure

NPD5370 OpenBabel08211706322D 30 30 0 0 1 0 0 0 0 0999 V2000 3.0813 0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 5.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 4.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -1.4465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8611 -2.4646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 5.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4543 -3.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 6.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 4.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 -3.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -1.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 2 1 6 0 0 0 17 11 1 6 0 0 0 17 23 1 0 0 0 0 18 12 1 1 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 6 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 6 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014881
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	414.24
ALogP	-1.3417
MLogP	3.22
XLogP	3.968
HDA	5
HBD	2
Rotatable Bonds	20
TPSA	109.13
RO5 Violation	1