NPASS drugs

Drug Information

Drug ID:	NPD3135
Drug Name:
Molecular Formula:	C18H26O4S
Canonical SMILES:	CC(CC1CCC(CC1)C(=O)COS(=O)(=O)c1ccccc1)C
Standard InCHI:	InChI=1S/C18H26O4S/c1-14(2)12-15-8-10-16(11-9-15)18(19)13-22-23(20,21)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3
Standard InCHIKey:	RLVLLBHWAQWLKL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3135

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	137
0.1-0.2	897
0.2-0.3	1934
0.3-0.4	8735
0.4-0.5	15123
0.5-0.6	3681
0.6-0.7	371
0.7-0.8	12
0.8-0.85	0
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	0.76	NPC231591
Intermediate Similarity	0.7358	NPC145052
Intermediate Similarity	0.7282	NPC187725
Intermediate Similarity	0.7282	NPC141607
Intermediate Similarity	0.7264	NPC103048
Intermediate Similarity	0.7117	NPC474307
Intermediate Similarity	0.7113	NPC272260
Intermediate Similarity	0.7083	NPC9796
Intermediate Similarity	0.7075	NPC206764
Intermediate Similarity	0.7041	NPC477703
Intermediate Similarity	0.701	NPC103488
Intermediate Similarity	0.7009	NPC12695
Remote Similarity	0.6981	NPC34243
Remote Similarity	0.6972	NPC476042
Remote Similarity	0.6964	NPC471186
Remote Similarity	0.6952	NPC476484
Remote Similarity	0.6944	NPC226041
Remote Similarity	0.6923	NPC9822
Remote Similarity	0.6903	NPC100767
Remote Similarity	0.6897	NPC471189
Remote Similarity	0.6893	NPC69057
Remote Similarity	0.6869	NPC285716
Remote Similarity	0.6869	NPC17408
Remote Similarity	0.6869	NPC157055
Remote Similarity	0.6863	NPC475710
Remote Similarity	0.6863	NPC95965
Remote Similarity	0.6857	NPC110420
Remote Similarity	0.6857	NPC84288
Remote Similarity	0.6857	NPC67585
Remote Similarity	0.6857	NPC303967
Remote Similarity	0.6842	NPC470007
Remote Similarity	0.6838	NPC469547
Remote Similarity	0.6832	NPC44830
Remote Similarity	0.6827	NPC477704
Remote Similarity	0.6827	NPC477693
Remote Similarity	0.6818	NPC221825
Remote Similarity	0.6789	NPC477767
Remote Similarity	0.6789	NPC289201
Remote Similarity	0.6768	NPC151405
Remote Similarity	0.6768	NPC139901
Remote Similarity	0.6762	NPC298115
Remote Similarity	0.6757	NPC225079
Remote Similarity	0.6754	NPC193640
Remote Similarity	0.6754	NPC25385
Remote Similarity	0.6754	NPC475905
Remote Similarity	0.6737	NPC74458
Remote Similarity	0.6735	NPC298023
Remote Similarity	0.6733	NPC230068
Remote Similarity	0.6727	NPC329387
Remote Similarity	0.6727	NPC317280
Remote Similarity	0.6726	NPC329282
Remote Similarity	0.6699	NPC294134
Remote Similarity	0.6698	NPC70940
Remote Similarity	0.6698	NPC274455
Remote Similarity	0.6698	NPC86670
Remote Similarity	0.6667	NPC54647
Remote Similarity	0.6667	NPC270507
Remote Similarity	0.6667	NPC288903
Remote Similarity	0.6667	NPC285679
Remote Similarity	0.6667	NPC265513
Remote Similarity	0.6639	NPC318173
Remote Similarity	0.6639	NPC326664
Remote Similarity	0.6637	NPC247976
Remote Similarity	0.6636	NPC125226
Remote Similarity	0.6636	NPC317645
Remote Similarity	0.661	NPC292834
Remote Similarity	0.661	NPC471188
Remote Similarity	0.6609	NPC94751
Remote Similarity	0.6609	NPC474111
Remote Similarity	0.6609	NPC142326
Remote Similarity	0.6609	NPC329705
Remote Similarity	0.6607	NPC158623
Remote Similarity	0.6607	NPC128248
Remote Similarity	0.6607	NPC136810
Remote Similarity	0.6607	NPC133809
Remote Similarity	0.6579	NPC249067
Remote Similarity	0.6574	NPC59677
Remote Similarity	0.6574	NPC188844
Remote Similarity	0.6574	NPC153885
Remote Similarity	0.6574	NPC1682
Remote Similarity	0.6571	NPC322387
Remote Similarity	0.6569	NPC121478
Remote Similarity	0.6569	NPC323103
Remote Similarity	0.6569	NPC103387
Remote Similarity	0.6569	NPC73637
Remote Similarity	0.6557	NPC80605
Remote Similarity	0.6557	NPC222968
Remote Similarity	0.6557	NPC323440
Remote Similarity	0.6555	NPC470253
Remote Similarity	0.6549	NPC474112
Remote Similarity	0.6538	NPC123476
Remote Similarity	0.6535	NPC127343
Remote Similarity	0.6535	NPC184030
Remote Similarity	0.6535	NPC164449
Remote Similarity	0.6535	NPC95868
Remote Similarity	0.6535	NPC190567
Remote Similarity	0.6529	NPC9274
Remote Similarity	0.6518	NPC7435
Remote Similarity	0.6514	NPC238219
Remote Similarity	0.6505	NPC273758
Remote Similarity	0.65	NPC137847
Remote Similarity	0.65	NPC76455
Remote Similarity	0.6496	NPC475282
Remote Similarity	0.6495	NPC271437
Remote Similarity	0.6491	NPC274443
Remote Similarity	0.6491	NPC329556
Remote Similarity	0.6486	NPC239185
Remote Similarity	0.6481	NPC284475
Remote Similarity	0.6481	NPC133461
Remote Similarity	0.6471	NPC280789
Remote Similarity	0.6471	NPC273033
Remote Similarity	0.6471	NPC145053
Remote Similarity	0.6471	NPC12936
Remote Similarity	0.6471	NPC218855
Remote Similarity	0.6466	NPC85560
Remote Similarity	0.6466	NPC244933
Remote Similarity	0.646	NPC264728
Remote Similarity	0.646	NPC112552
Remote Similarity	0.6455	NPC260233
Remote Similarity	0.6452	NPC476645
Remote Similarity	0.6446	NPC215419
Remote Similarity	0.6436	NPC300205
Remote Similarity	0.6435	NPC19136
Remote Similarity	0.6429	NPC179411
Remote Similarity	0.6429	NPC134882
Remote Similarity	0.6429	NPC208075
Remote Similarity	0.6429	NPC49994
Remote Similarity	0.6429	NPC271475
Remote Similarity	0.6423	NPC61651
Remote Similarity	0.6423	NPC471553
Remote Similarity	0.6423	NPC476440
Remote Similarity	0.6422	NPC155232
Remote Similarity	0.6422	NPC323420
Remote Similarity	0.6417	NPC143768
Remote Similarity	0.6417	NPC471481
Remote Similarity	0.6417	NPC128368
Remote Similarity	0.641	NPC203732
Remote Similarity	0.6404	NPC222390
Remote Similarity	0.6404	NPC244427
Remote Similarity	0.6404	NPC474820
Remote Similarity	0.6404	NPC475978
Remote Similarity	0.64	NPC179726
Remote Similarity	0.64	NPC329318
Remote Similarity	0.64	NPC473243
Remote Similarity	0.6396	NPC219573
Remote Similarity	0.6396	NPC185208
Remote Similarity	0.6389	NPC108026
Remote Similarity	0.6387	NPC137315
Remote Similarity	0.6381	NPC99482
Remote Similarity	0.6381	NPC252067
Remote Similarity	0.6379	NPC172483
Remote Similarity	0.6379	NPC321670
Remote Similarity	0.6373	NPC71664
Remote Similarity	0.6373	NPC164086
Remote Similarity	0.6373	NPC121800
Remote Similarity	0.6364	NPC67377
Remote Similarity	0.6364	NPC294458
Remote Similarity	0.6364	NPC234637
Remote Similarity	0.6364	NPC130591
Remote Similarity	0.6356	NPC470252
Remote Similarity	0.6355	NPC157778
Remote Similarity	0.6355	NPC329064
Remote Similarity	0.6349	NPC21216
Remote Similarity	0.6348	NPC474365
Remote Similarity	0.6348	NPC471829
Remote Similarity	0.6348	NPC301943
Remote Similarity	0.6348	NPC475939
Remote Similarity	0.6348	NPC474866
Remote Similarity	0.6348	NPC472691
Remote Similarity	0.6346	NPC477770
Remote Similarity	0.6346	NPC285773
Remote Similarity	0.6346	NPC197581
Remote Similarity	0.6341	NPC212891
Remote Similarity	0.6339	NPC270654
Remote Similarity	0.6339	NPC265220
Remote Similarity	0.6337	NPC285470
Remote Similarity	0.6337	NPC2785
Remote Similarity	0.6337	NPC36342
Remote Similarity	0.6333	NPC177576
Remote Similarity	0.633	NPC86987
Remote Similarity	0.633	NPC110704
Remote Similarity	0.6328	NPC318067
Remote Similarity	0.6328	NPC328107
Remote Similarity	0.6325	NPC185763
Remote Similarity	0.6325	NPC83409
Remote Similarity	0.6325	NPC188677
Remote Similarity	0.632	NPC204784
Remote Similarity	0.632	NPC202015
Remote Similarity	0.6316	NPC94487
Remote Similarity	0.6316	NPC109514
Remote Similarity	0.6316	NPC476993
Remote Similarity	0.6311	NPC93181
Remote Similarity	0.6311	NPC474408
Remote Similarity	0.6311	NPC472164
Remote Similarity	0.6311	NPC73978
Remote Similarity	0.6293	NPC8931
Remote Similarity	0.6293	NPC261573
Remote Similarity	0.6293	NPC120693
Remote Similarity	0.629	NPC254088
Remote Similarity	0.629	NPC152812

Drug Structure

NPD3135 OpenBabel08211702562D 23 24 0 0 1 0 0 0 0 0999 V2000 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 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 -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 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 20 23 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011136
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	134847
ChEBI
CAS Number

Drug Properties

Molecular Weight	338.16
ALogP	0.3485
MLogP	2.89
XLogP	4.908
HDA	4
HBD	0
Rotatable Bonds	9
TPSA	68.82
RO5 Violation	0