NPASS drugs

Drug Information

Drug ID:	NPD7835
Drug Name:	camobucol
Molecular Formula:	C33H50O4S2
Canonical SMILES:	OC(=O)COc1c(cc(cc1C(C)(C)C)SC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C)C(C)(C)C
Standard InCHI:	InChI=1S/C33H50O4S2/c1-29(2,3)22-15-20(16-23(27(22)36)30(4,5)6)38-33(13,14)39-21-17-24(31(7,8)9)28(37-19-26(34)35)25(18-21)32(10,11)12/h15-18,36H,19H2,1-14H3,(H,34,35)
Standard InCHIKey:	FGBGXESDYFKUFX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7835

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	207
0.1-0.2	1209
0.2-0.3	2910
0.3-0.4	8328
0.4-0.5	6124
0.5-0.6	9856
0.6-0.7	2254
0.7-0.8	2
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	0.7162	NPC473993
Intermediate Similarity	0.7007	NPC474130
Remote Similarity	0.6959	NPC474237
Remote Similarity	0.6939	NPC204535
Remote Similarity	0.6939	NPC46586
Remote Similarity	0.6939	NPC302211
Remote Similarity	0.6908	NPC249425
Remote Similarity	0.6887	NPC176590
Remote Similarity	0.6875	NPC183154
Remote Similarity	0.6875	NPC263754
Remote Similarity	0.6849	NPC31314
Remote Similarity	0.6846	NPC470008
Remote Similarity	0.6842	NPC59654
Remote Similarity	0.6842	NPC271832
Remote Similarity	0.6839	NPC473054
Remote Similarity	0.6797	NPC475880
Remote Similarity	0.6781	NPC163036
Remote Similarity	0.6781	NPC32152
Remote Similarity	0.6772	NPC132723
Remote Similarity	0.6772	NPC76032
Remote Similarity	0.677	NPC471824
Remote Similarity	0.6753	NPC258073
Remote Similarity	0.6753	NPC474143
Remote Similarity	0.6753	NPC474246
Remote Similarity	0.6752	NPC26954
Remote Similarity	0.6752	NPC38099
Remote Similarity	0.675	NPC131971
Remote Similarity	0.6735	NPC232295
Remote Similarity	0.6735	NPC474131
Remote Similarity	0.6735	NPC193193
Remote Similarity	0.6733	NPC190086
Remote Similarity	0.6733	NPC276962
Remote Similarity	0.6728	NPC307205
Remote Similarity	0.6728	NPC292256
Remote Similarity	0.6711	NPC95034
Remote Similarity	0.6711	NPC142087
Remote Similarity	0.671	NPC317601
Remote Similarity	0.671	NPC329427
Remote Similarity	0.669	NPC69539
Remote Similarity	0.6687	NPC475896
Remote Similarity	0.6686	NPC186595
Remote Similarity	0.6667	NPC478215
Remote Similarity	0.6667	NPC217431
Remote Similarity	0.6667	NPC151946
Remote Similarity	0.6647	NPC46067
Remote Similarity	0.6644	NPC251259
Remote Similarity	0.6644	NPC187993
Remote Similarity	0.6644	NPC238176
Remote Similarity	0.6643	NPC98372
Remote Similarity	0.6643	NPC199462
Remote Similarity	0.6643	NPC266116
Remote Similarity	0.6626	NPC163898
Remote Similarity	0.6626	NPC271607
Remote Similarity	0.6626	NPC280717
Remote Similarity	0.6626	NPC86069
Remote Similarity	0.6624	NPC27394
Remote Similarity	0.6624	NPC326600
Remote Similarity	0.6624	NPC204353
Remote Similarity	0.6624	NPC50896
Remote Similarity	0.6623	NPC78446
Remote Similarity	0.6623	NPC89630
Remote Similarity	0.6623	NPC83062
Remote Similarity	0.6623	NPC147896
Remote Similarity	0.6623	NPC60517
Remote Similarity	0.6623	NPC146886
Remote Similarity	0.6623	NPC20443
Remote Similarity	0.6606	NPC474940
Remote Similarity	0.6606	NPC303013
Remote Similarity	0.6606	NPC159697
Remote Similarity	0.6606	NPC130959
Remote Similarity	0.6606	NPC474795
Remote Similarity	0.6605	NPC474154
Remote Similarity	0.6604	NPC155963
Remote Similarity	0.6603	NPC18842
Remote Similarity	0.6601	NPC243688
Remote Similarity	0.66	NPC150026
Remote Similarity	0.66	NPC476332
Remote Similarity	0.66	NPC473464
Remote Similarity	0.6597	NPC35344
Remote Similarity	0.6597	NPC141003
Remote Similarity	0.6585	NPC471608
Remote Similarity	0.6584	NPC152771
Remote Similarity	0.6584	NPC195357
Remote Similarity	0.6582	NPC472525
Remote Similarity	0.6581	NPC32463
Remote Similarity	0.6581	NPC475102
Remote Similarity	0.6579	NPC477213
Remote Similarity	0.6579	NPC249836
Remote Similarity	0.6577	NPC131868
Remote Similarity	0.6577	NPC45663
Remote Similarity	0.6575	NPC33717
Remote Similarity	0.6564	NPC474599
Remote Similarity	0.6562	NPC471071
Remote Similarity	0.6562	NPC471072
Remote Similarity	0.6562	NPC279573
Remote Similarity	0.6562	NPC471070
Remote Similarity	0.6561	NPC469449
Remote Similarity	0.6561	NPC31849
Remote Similarity	0.6561	NPC92805
Remote Similarity	0.6561	NPC202743
Remote Similarity	0.6558	NPC201069
Remote Similarity	0.6558	NPC81261
Remote Similarity	0.6558	NPC110313
Remote Similarity	0.6558	NPC201419
Remote Similarity	0.6556	NPC261992
Remote Similarity	0.6554	NPC471449
Remote Similarity	0.6543	NPC184053
Remote Similarity	0.6538	NPC267336
Remote Similarity	0.6538	NPC37009
Remote Similarity	0.6538	NPC66430
Remote Similarity	0.6538	NPC272650
Remote Similarity	0.6538	NPC29734
Remote Similarity	0.6538	NPC147317
Remote Similarity	0.6538	NPC103799
Remote Similarity	0.6536	NPC120225
Remote Similarity	0.6536	NPC213552
Remote Similarity	0.6533	NPC168707
Remote Similarity	0.6533	NPC48623
Remote Similarity	0.6527	NPC470618
Remote Similarity	0.6527	NPC470619
Remote Similarity	0.6527	NPC208785
Remote Similarity	0.6527	NPC241636
Remote Similarity	0.6527	NPC145527
Remote Similarity	0.6525	NPC194034
Remote Similarity	0.6524	NPC235195
Remote Similarity	0.6524	NPC469701
Remote Similarity	0.6524	NPC19862
Remote Similarity	0.6522	NPC312881
Remote Similarity	0.6522	NPC79372
Remote Similarity	0.6519	NPC49603
Remote Similarity	0.6519	NPC187616
Remote Similarity	0.6519	NPC124085
Remote Similarity	0.6519	NPC213173
Remote Similarity	0.6519	NPC224475
Remote Similarity	0.6519	NPC184269
Remote Similarity	0.6519	NPC180716
Remote Similarity	0.6519	NPC98179
Remote Similarity	0.6519	NPC117048
Remote Similarity	0.6519	NPC193026
Remote Similarity	0.6519	NPC253574
Remote Similarity	0.6519	NPC62366
Remote Similarity	0.6519	NPC211164
Remote Similarity	0.6516	NPC93962
Remote Similarity	0.6516	NPC241354
Remote Similarity	0.6514	NPC473908
Remote Similarity	0.6513	NPC265413
Remote Similarity	0.6513	NPC98509
Remote Similarity	0.6513	NPC474532
Remote Similarity	0.6513	NPC10154
Remote Similarity	0.6513	NPC140521
Remote Similarity	0.651	NPC328485
Remote Similarity	0.651	NPC474874
Remote Similarity	0.6509	NPC115203
Remote Similarity	0.6507	NPC473718
Remote Similarity	0.6507	NPC296526
Remote Similarity	0.6506	NPC96930
Remote Similarity	0.6506	NPC32017
Remote Similarity	0.6506	NPC236166
Remote Similarity	0.6503	NPC473809
Remote Similarity	0.6503	NPC474104
Remote Similarity	0.65	NPC281014
Remote Similarity	0.65	NPC225106
Remote Similarity	0.65	NPC184861
Remote Similarity	0.65	NPC153818
Remote Similarity	0.65	NPC105493
Remote Similarity	0.65	NPC294456
Remote Similarity	0.65	NPC212124
Remote Similarity	0.65	NPC232246
Remote Similarity	0.65	NPC473855
Remote Similarity	0.65	NPC471069
Remote Similarity	0.65	NPC471068
Remote Similarity	0.65	NPC309452
Remote Similarity	0.6497	NPC173034
Remote Similarity	0.6497	NPC289624
Remote Similarity	0.6497	NPC27578
Remote Similarity	0.6497	NPC251549
Remote Similarity	0.6497	NPC194277
Remote Similarity	0.6494	NPC477212
Remote Similarity	0.6494	NPC477211
Remote Similarity	0.6494	NPC156298
Remote Similarity	0.6494	NPC319422
Remote Similarity	0.6494	NPC469386
Remote Similarity	0.6494	NPC477214
Remote Similarity	0.649	NPC325301
Remote Similarity	0.649	NPC478058
Remote Similarity	0.649	NPC188997
Remote Similarity	0.649	NPC327070
Remote Similarity	0.6488	NPC475718
Remote Similarity	0.6488	NPC118033
Remote Similarity	0.6488	NPC140133
Remote Similarity	0.6486	NPC139047
Remote Similarity	0.6486	NPC206205
Remote Similarity	0.6485	NPC107120
Remote Similarity	0.6485	NPC74320
Remote Similarity	0.6481	NPC35216
Remote Similarity	0.6481	NPC287286
Remote Similarity	0.6479	NPC470039
Remote Similarity	0.6478	NPC252095
Remote Similarity	0.6478	NPC476018
Remote Similarity	0.6478	NPC291119

Drug Structure

NPD7835 OpenBabel08211712032D 41 42 0 0 0 0 0 0 0 0999 V2000 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.6340 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 -1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -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 -1.7321 -0.0000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 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 -0.8660 0.5000 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 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 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 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 31 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 32 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 25 32 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012941
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	574.32
ALogP	7.0538
MLogP	4.43
XLogP	8.805
HDA	4
HBD	2
Rotatable Bonds	27
TPSA	117.36
RO5 Violation	2