NPASS drugs

Drug Information

Drug ID:	NPD1652
Drug Name:	Odiparcil
Molecular Formula:	C15H16O6S
Canonical SMILES:	O[C@@H]1CS[C@H]([C@@H]([C@H]1O)O)Oc1ccc2c(c1)oc(=O)cc2C
Standard InCHI:	InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1
Standard InCHIKey:	JRHNIQQUVJOPQC-AQNFWKISSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1652

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	183
0.1-0.2	1024
0.2-0.3	2771
0.3-0.4	7248
0.4-0.5	6366
0.5-0.6	3660
0.6-0.7	6061
0.7-0.8	3360
0.8-0.85	171
0.85-0.9	46
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	0.8921	NPC153818
High Similarity	0.8921	NPC232246
High Similarity	0.8849	NPC188380
High Similarity	0.8849	NPC78746
High Similarity	0.8849	NPC224543
High Similarity	0.8794	NPC312881
High Similarity	0.8786	NPC184861
High Similarity	0.8786	NPC225106
High Similarity	0.8786	NPC281014
High Similarity	0.8786	NPC294456
High Similarity	0.8786	NPC212124
High Similarity	0.8759	NPC29734
High Similarity	0.8732	NPC195357
High Similarity	0.8732	NPC152771
High Similarity	0.8732	NPC287286
High Similarity	0.8723	NPC279573
High Similarity	0.8714	NPC103409
High Similarity	0.8714	NPC26954
High Similarity	0.8714	NPC38099
High Similarity	0.8705	NPC62366
High Similarity	0.8705	NPC326600
High Similarity	0.8705	NPC204353
High Similarity	0.8705	NPC50896
High Similarity	0.8686	NPC113098
High Similarity	0.8652	NPC155963
High Similarity	0.8643	NPC472525
High Similarity	0.8623	NPC267336
High Similarity	0.8623	NPC272650
High Similarity	0.8603	NPC121740
High Similarity	0.8603	NPC224774
High Similarity	0.8603	NPC258567
High Similarity	0.8592	NPC151946
High Similarity	0.8592	NPC211110
High Similarity	0.8571	NPC224475
High Similarity	0.8571	NPC213173
High Similarity	0.8571	NPC180716
High Similarity	0.854	NPC469453
High Similarity	0.8511	NPC33986
High Similarity	0.85	NPC133956
High Similarity	0.85	NPC31849
High Similarity	0.85	NPC469449
High Similarity	0.85	NPC296624
High Similarity	0.85	NPC207002
High Similarity	0.85	NPC471910
High Similarity	0.85	NPC318400
High Similarity	0.85	NPC167111
Intermediate Similarity	0.8493	NPC85624
Intermediate Similarity	0.8493	NPC469701
Intermediate Similarity	0.8493	NPC226722
Intermediate Similarity	0.8472	NPC215512
Intermediate Similarity	0.8472	NPC476442
Intermediate Similarity	0.844	NPC319859
Intermediate Similarity	0.844	NPC84894
Intermediate Similarity	0.844	NPC127888
Intermediate Similarity	0.844	NPC267412
Intermediate Similarity	0.844	NPC18804
Intermediate Similarity	0.844	NPC98179
Intermediate Similarity	0.844	NPC164269
Intermediate Similarity	0.844	NPC166672
Intermediate Similarity	0.844	NPC100986
Intermediate Similarity	0.844	NPC74655
Intermediate Similarity	0.844	NPC287182
Intermediate Similarity	0.844	NPC253574
Intermediate Similarity	0.844	NPC198381
Intermediate Similarity	0.844	NPC195343
Intermediate Similarity	0.844	NPC260265
Intermediate Similarity	0.844	NPC47163
Intermediate Similarity	0.8429	NPC194277
Intermediate Similarity	0.8392	NPC471069
Intermediate Similarity	0.8392	NPC471068
Intermediate Similarity	0.838	NPC281241
Intermediate Similarity	0.838	NPC471625
Intermediate Similarity	0.838	NPC472424
Intermediate Similarity	0.838	NPC471909
Intermediate Similarity	0.838	NPC86892
Intermediate Similarity	0.8378	NPC87950
Intermediate Similarity	0.8378	NPC296377
Intermediate Similarity	0.8378	NPC471764
Intermediate Similarity	0.8378	NPC476347
Intermediate Similarity	0.8378	NPC15577
Intermediate Similarity	0.8358	NPC163200
Intermediate Similarity	0.8345	NPC168710
Intermediate Similarity	0.8345	NPC300611
Intermediate Similarity	0.8333	NPC471071
Intermediate Similarity	0.8333	NPC471072
Intermediate Similarity	0.8333	NPC471070
Intermediate Similarity	0.8322	NPC55615
Intermediate Similarity	0.8322	NPC283019
Intermediate Similarity	0.8322	NPC187398
Intermediate Similarity	0.8322	NPC471630
Intermediate Similarity	0.8322	NPC149320
Intermediate Similarity	0.8322	NPC177281
Intermediate Similarity	0.8322	NPC128529
Intermediate Similarity	0.8322	NPC476455
Intermediate Similarity	0.8322	NPC169510
Intermediate Similarity	0.8322	NPC160727
Intermediate Similarity	0.8322	NPC476348
Intermediate Similarity	0.8299	NPC471824
Intermediate Similarity	0.8296	NPC52247
Intermediate Similarity	0.8296	NPC187868
Intermediate Similarity	0.8273	NPC185066
Intermediate Similarity	0.8271	NPC96705
Intermediate Similarity	0.8264	NPC131198
Intermediate Similarity	0.8239	NPC163557
Intermediate Similarity	0.8239	NPC1220
Intermediate Similarity	0.8239	NPC291551
Intermediate Similarity	0.8239	NPC141822
Intermediate Similarity	0.8239	NPC2363
Intermediate Similarity	0.8239	NPC241165
Intermediate Similarity	0.8239	NPC142563
Intermediate Similarity	0.8239	NPC205797
Intermediate Similarity	0.8231	NPC138212
Intermediate Similarity	0.8227	NPC250727
Intermediate Similarity	0.8222	NPC180006
Intermediate Similarity	0.8222	NPC235190
Intermediate Similarity	0.8214	NPC295970
Intermediate Similarity	0.8212	NPC294522
Intermediate Similarity	0.8212	NPC21184
Intermediate Similarity	0.8212	NPC205727
Intermediate Similarity	0.8212	NPC120426
Intermediate Similarity	0.8209	NPC281356
Intermediate Similarity	0.8209	NPC298796
Intermediate Similarity	0.8207	NPC43500
Intermediate Similarity	0.8207	NPC164148
Intermediate Similarity	0.8207	NPC35501
Intermediate Similarity	0.8207	NPC144512
Intermediate Similarity	0.8207	NPC137262
Intermediate Similarity	0.8207	NPC47040
Intermediate Similarity	0.8207	NPC278600
Intermediate Similarity	0.8207	NPC37428
Intermediate Similarity	0.82	NPC93924
Intermediate Similarity	0.82	NPC96294
Intermediate Similarity	0.8188	NPC167571
Intermediate Similarity	0.8188	NPC207179
Intermediate Similarity	0.8188	NPC168259
Intermediate Similarity	0.8188	NPC205361
Intermediate Similarity	0.8188	NPC278552
Intermediate Similarity	0.8182	NPC55149
Intermediate Similarity	0.8182	NPC309953
Intermediate Similarity	0.8182	NPC307412
Intermediate Similarity	0.8176	NPC471763
Intermediate Similarity	0.8175	NPC315807
Intermediate Similarity	0.8175	NPC472518
Intermediate Similarity	0.8169	NPC14248
Intermediate Similarity	0.8156	NPC80170
Intermediate Similarity	0.8156	NPC32463
Intermediate Similarity	0.8146	NPC30688
Intermediate Similarity	0.8146	NPC176903
Intermediate Similarity	0.8143	NPC222572
Intermediate Similarity	0.8143	NPC199204
Intermediate Similarity	0.8143	NPC87224
Intermediate Similarity	0.8134	NPC152306
Intermediate Similarity	0.8134	NPC265547
Intermediate Similarity	0.8133	NPC41844
Intermediate Similarity	0.8133	NPC52740
Intermediate Similarity	0.8129	NPC471826
Intermediate Similarity	0.8125	NPC469675
Intermediate Similarity	0.8116	NPC201667
Intermediate Similarity	0.8116	NPC73413
Intermediate Similarity	0.8112	NPC469965
Intermediate Similarity	0.8112	NPC7526
Intermediate Similarity	0.8112	NPC222036
Intermediate Similarity	0.8105	NPC476352
Intermediate Similarity	0.8105	NPC53587
Intermediate Similarity	0.8105	NPC215060
Intermediate Similarity	0.8105	NPC176186
Intermediate Similarity	0.8105	NPC169404
Intermediate Similarity	0.8102	NPC96286
Intermediate Similarity	0.8102	NPC248429
Intermediate Similarity	0.8099	NPC103799
Intermediate Similarity	0.8095	NPC138149
Intermediate Similarity	0.8092	NPC114740
Intermediate Similarity	0.8092	NPC100818
Intermediate Similarity	0.8092	NPC103116
Intermediate Similarity	0.8088	NPC302107
Intermediate Similarity	0.8082	NPC13067
Intermediate Similarity	0.8071	NPC243688
Intermediate Similarity	0.8069	NPC166180
Intermediate Similarity	0.8058	NPC244495
Intermediate Similarity	0.8058	NPC93219
Intermediate Similarity	0.8056	NPC131950
Intermediate Similarity	0.8056	NPC92830
Intermediate Similarity	0.8052	NPC150442
Intermediate Similarity	0.8043	NPC109675
Intermediate Similarity	0.8043	NPC273772
Intermediate Similarity	0.8042	NPC319969
Intermediate Similarity	0.8042	NPC137669
Intermediate Similarity	0.8041	NPC20631
Intermediate Similarity	0.8041	NPC93640
Intermediate Similarity	0.8039	NPC213197
Intermediate Similarity	0.8028	NPC19242
Intermediate Similarity	0.8028	NPC474491
Intermediate Similarity	0.8026	NPC206264
Intermediate Similarity	0.8026	NPC212670
Intermediate Similarity	0.8026	NPC313334
Intermediate Similarity	0.8015	NPC247553
Intermediate Similarity	0.8014	NPC472519
Intermediate Similarity	0.8014	NPC60704
Intermediate Similarity	0.8014	NPC139595
Intermediate Similarity	0.8014	NPC474886

Drug Structure

NPD1652 OpenBabel08211701082D 25 27 0 0 1 0 0 0 0 0999 V2000 -4.3301 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 -2.5981 0.5000 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 -2.5981 -1.5000 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 -4.3301 0.5000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 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 -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 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 1 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 6 0 0 0 14 15 1 0 0 0 0 14 19 1 1 0 0 0 15 20 1 6 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015861
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	324.07
ALogP	-0.2354
MLogP	2.34
XLogP	1.395
HDA	4
HBD	3
Rotatable Bonds	6
TPSA	121.52
RO5 Violation	0