NPASS drugs

Drug Information

Drug ID:	NPD3787
Drug Name:	Sch-49210
Molecular Formula:	C20H16O7
Canonical SMILES:	O[C@@H]1CC[C@@H]([C@]23[C@]1(O2)C1(Oc2cccc4c2c(O1)ccc4)[C@@H]1O[C@@H]1C3=O)O
Standard InCHI:	InChI=1S/C20H16O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-6,12-13,15,17,21-22H,7-8H2/t12-,13+,15+,17+,18-,19-/m0/s1
Standard InCHIKey:	JBMAWELOWLUVHE-APMPMNJCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3787

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	336
0.1-0.2	1237
0.2-0.3	2523
0.3-0.4	5767
0.4-0.5	6742
0.5-0.6	3949
0.6-0.7	4924
0.7-0.8	5135
0.8-0.85	258
0.85-0.9	12
0.9-0.95	2
0.95-1	5

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	0.9935	NPC120677
High Similarity	0.9935	NPC74371
High Similarity	0.9871	NPC75944
High Similarity	0.9805	NPC472153
High Similarity	0.9557	NPC175082
High Similarity	0.9434	NPC472150
High Similarity	0.9423	NPC472156
High Similarity	0.8963	NPC472152
High Similarity	0.8963	NPC137460
High Similarity	0.8954	NPC173630
High Similarity	0.8788	NPC103633
High Similarity	0.878	NPC297404
High Similarity	0.878	NPC11608
High Similarity	0.8774	NPC288531
High Similarity	0.8766	NPC472155
High Similarity	0.8712	NPC73148
High Similarity	0.859	NPC472154
High Similarity	0.8589	NPC183402
High Similarity	0.8526	NPC151704
Intermediate Similarity	0.8485	NPC316457
Intermediate Similarity	0.8476	NPC193749
Intermediate Similarity	0.8471	NPC271076
Intermediate Similarity	0.8462	NPC197461
Intermediate Similarity	0.8418	NPC97662
Intermediate Similarity	0.8372	NPC272656
Intermediate Similarity	0.8354	NPC23807
Intermediate Similarity	0.8294	NPC67424
Intermediate Similarity	0.8269	NPC193920
Intermediate Similarity	0.8256	NPC470438
Intermediate Similarity	0.8246	NPC265214
Intermediate Similarity	0.8214	NPC478229
Intermediate Similarity	0.8208	NPC186800
Intermediate Similarity	0.8208	NPC470667
Intermediate Similarity	0.8193	NPC477833
Intermediate Similarity	0.8187	NPC217378
Intermediate Similarity	0.8187	NPC222455
Intermediate Similarity	0.8176	NPC145038
Intermediate Similarity	0.8176	NPC276222
Intermediate Similarity	0.8176	NPC88789
Intermediate Similarity	0.8176	NPC179950
Intermediate Similarity	0.8176	NPC281131
Intermediate Similarity	0.8176	NPC274618
Intermediate Similarity	0.8176	NPC118284
Intermediate Similarity	0.8176	NPC56077
Intermediate Similarity	0.8176	NPC253662
Intermediate Similarity	0.8176	NPC308404
Intermediate Similarity	0.8171	NPC277710
Intermediate Similarity	0.8171	NPC114257
Intermediate Similarity	0.8171	NPC299149
Intermediate Similarity	0.8171	NPC153578
Intermediate Similarity	0.8161	NPC470949
Intermediate Similarity	0.8161	NPC65563
Intermediate Similarity	0.8161	NPC144097
Intermediate Similarity	0.8161	NPC8573
Intermediate Similarity	0.8161	NPC61904
Intermediate Similarity	0.8156	NPC314672
Intermediate Similarity	0.8155	NPC470125
Intermediate Similarity	0.815	NPC24043
Intermediate Similarity	0.815	NPC85368
Intermediate Similarity	0.815	NPC470335
Intermediate Similarity	0.815	NPC45522
Intermediate Similarity	0.815	NPC470336
Intermediate Similarity	0.815	NPC21666
Intermediate Similarity	0.815	NPC101026
Intermediate Similarity	0.815	NPC42773
Intermediate Similarity	0.815	NPC169977
Intermediate Similarity	0.814	NPC155763
Intermediate Similarity	0.814	NPC29958
Intermediate Similarity	0.814	NPC235260
Intermediate Similarity	0.814	NPC95866
Intermediate Similarity	0.814	NPC156869
Intermediate Similarity	0.814	NPC84265
Intermediate Similarity	0.814	NPC20505
Intermediate Similarity	0.814	NPC282987
Intermediate Similarity	0.814	NPC255157
Intermediate Similarity	0.814	NPC8704
Intermediate Similarity	0.814	NPC259896
Intermediate Similarity	0.814	NPC254855
Intermediate Similarity	0.814	NPC287884
Intermediate Similarity	0.814	NPC136042
Intermediate Similarity	0.814	NPC245014
Intermediate Similarity	0.814	NPC67326
Intermediate Similarity	0.8136	NPC231254
Intermediate Similarity	0.8129	NPC92565
Intermediate Similarity	0.8129	NPC160156
Intermediate Similarity	0.8129	NPC223424
Intermediate Similarity	0.8129	NPC84362
Intermediate Similarity	0.8129	NPC52550
Intermediate Similarity	0.8129	NPC127546
Intermediate Similarity	0.8129	NPC173637
Intermediate Similarity	0.8129	NPC317489
Intermediate Similarity	0.8125	NPC315221
Intermediate Similarity	0.8125	NPC208069
Intermediate Similarity	0.8118	NPC55786
Intermediate Similarity	0.8118	NPC240431
Intermediate Similarity	0.8118	NPC277205
Intermediate Similarity	0.8118	NPC19388
Intermediate Similarity	0.8118	NPC472049
Intermediate Similarity	0.8114	NPC470334
Intermediate Similarity	0.8114	NPC37668
Intermediate Similarity	0.8114	NPC253521
Intermediate Similarity	0.8114	NPC35167
Intermediate Similarity	0.8114	NPC113836
Intermediate Similarity	0.8113	NPC133585
Intermediate Similarity	0.8107	NPC326278
Intermediate Similarity	0.8103	NPC135277
Intermediate Similarity	0.8103	NPC34267
Intermediate Similarity	0.8103	NPC101191
Intermediate Similarity	0.8103	NPC81042
Intermediate Similarity	0.8103	NPC237435
Intermediate Similarity	0.8103	NPC253685
Intermediate Similarity	0.8103	NPC49344
Intermediate Similarity	0.8103	NPC214621
Intermediate Similarity	0.8103	NPC264735
Intermediate Similarity	0.8103	NPC3718
Intermediate Similarity	0.8103	NPC210094
Intermediate Similarity	0.8103	NPC223426
Intermediate Similarity	0.8103	NPC43211
Intermediate Similarity	0.8103	NPC115760
Intermediate Similarity	0.8095	NPC471079
Intermediate Similarity	0.8095	NPC304741
Intermediate Similarity	0.8095	NPC470405
Intermediate Similarity	0.8092	NPC176740
Intermediate Similarity	0.8092	NPC155877
Intermediate Similarity	0.8092	NPC203259
Intermediate Similarity	0.8092	NPC245452
Intermediate Similarity	0.8092	NPC471748
Intermediate Similarity	0.8092	NPC190003
Intermediate Similarity	0.8092	NPC60735
Intermediate Similarity	0.8092	NPC117260
Intermediate Similarity	0.8092	NPC471725
Intermediate Similarity	0.8092	NPC33054
Intermediate Similarity	0.8092	NPC26230
Intermediate Similarity	0.8092	NPC175107
Intermediate Similarity	0.8092	NPC476405
Intermediate Similarity	0.8092	NPC134532
Intermediate Similarity	0.8084	NPC135391
Intermediate Similarity	0.8084	NPC197304
Intermediate Similarity	0.8084	NPC78263
Intermediate Similarity	0.8084	NPC77672
Intermediate Similarity	0.8084	NPC133671
Intermediate Similarity	0.8084	NPC54802
Intermediate Similarity	0.8081	NPC225434
Intermediate Similarity	0.8081	NPC52382
Intermediate Similarity	0.8081	NPC270578
Intermediate Similarity	0.8081	NPC203050
Intermediate Similarity	0.8081	NPC120099
Intermediate Similarity	0.8081	NPC223747
Intermediate Similarity	0.8081	NPC138927
Intermediate Similarity	0.8081	NPC219904
Intermediate Similarity	0.8079	NPC97119
Intermediate Similarity	0.8079	NPC135831
Intermediate Similarity	0.8079	NPC36138
Intermediate Similarity	0.8079	NPC297503
Intermediate Similarity	0.8079	NPC313452
Intermediate Similarity	0.807	NPC73855
Intermediate Similarity	0.807	NPC21100
Intermediate Similarity	0.807	NPC477517
Intermediate Similarity	0.807	NPC277174
Intermediate Similarity	0.807	NPC135599
Intermediate Similarity	0.807	NPC197285
Intermediate Similarity	0.807	NPC113968
Intermediate Similarity	0.807	NPC113093
Intermediate Similarity	0.807	NPC328940
Intermediate Similarity	0.8068	NPC470443
Intermediate Similarity	0.8068	NPC110941
Intermediate Similarity	0.8068	NPC473571
Intermediate Similarity	0.8068	NPC470444
Intermediate Similarity	0.8068	NPC241423
Intermediate Similarity	0.8068	NPC473682
Intermediate Similarity	0.8068	NPC244903
Intermediate Similarity	0.8068	NPC126784
Intermediate Similarity	0.8063	NPC257404
Intermediate Similarity	0.8059	NPC290160
Intermediate Similarity	0.8057	NPC475246
Intermediate Similarity	0.8057	NPC268533
Intermediate Similarity	0.8057	NPC169733
Intermediate Similarity	0.8057	NPC198324
Intermediate Similarity	0.8057	NPC156635
Intermediate Similarity	0.8057	NPC472380
Intermediate Similarity	0.8057	NPC472382
Intermediate Similarity	0.8057	NPC472385
Intermediate Similarity	0.8057	NPC472384
Intermediate Similarity	0.8056	NPC201814
Intermediate Similarity	0.8047	NPC249281
Intermediate Similarity	0.8047	NPC246943
Intermediate Similarity	0.8047	NPC265885
Intermediate Similarity	0.8047	NPC163242
Intermediate Similarity	0.8047	NPC116458
Intermediate Similarity	0.8047	NPC135846
Intermediate Similarity	0.8047	NPC473438
Intermediate Similarity	0.8047	NPC139320
Intermediate Similarity	0.8047	NPC282169
Intermediate Similarity	0.8047	NPC182045
Intermediate Similarity	0.8047	NPC476215
Intermediate Similarity	0.8047	NPC181465
Intermediate Similarity	0.8047	NPC297987
Intermediate Similarity	0.8047	NPC173582
Intermediate Similarity	0.8047	NPC215710
Intermediate Similarity	0.8047	NPC170052

Drug Structure

NPD3787 OpenBabel08211704332D 29 35 0 0 1 0 0 0 0 0999 V2000 0.8242 -3.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -2.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 0.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8195 -0.4877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8286 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -0.5174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4762 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.9758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6650 0.9174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8366 0.4589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8195 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 1.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3046 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -1.4266 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 -0.8538 1.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -0.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 6 0 0 0 12 21 1 0 0 0 0 13 19 1 6 0 0 0 13 22 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 6 0 0 0 18 19 1 6 0 0 0 18 27 1 0 0 0 0 19 20 1 6 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014483
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.09
ALogP	-3.2349
MLogP	2.89
XLogP	0.752
HDA	5
HBD	2
Rotatable Bonds	2
TPSA	101.05
RO5 Violation	0