NPASS drugs

Drug Information

Drug ID:	NPD229
Drug Name:
Molecular Formula:	C10H12O4
Canonical SMILES:	O=C1OC(=O)[C@@]2([C@@]1(C)[C@H]1CC[C@@H]2O1)C
Standard InCHI:	InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
Standard InCHIKey:	DHZBEENLJMYSHQ-XCVPVQRUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD229

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	213
0.1-0.2	2732
0.2-0.3	10704
0.3-0.4	8163
0.4-0.5	5869
0.5-0.6	2908
0.6-0.7	275
0.7-0.8	23
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	1

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	1.0	NPC119838
High Similarity	0.9219	NPC295256
Intermediate Similarity	0.8056	NPC474755
Intermediate Similarity	0.7895	NPC474754
Intermediate Similarity	0.7671	NPC470243
Intermediate Similarity	0.7465	NPC315525
Intermediate Similarity	0.7465	NPC135043
Intermediate Similarity	0.7407	NPC65133
Intermediate Similarity	0.7368	NPC179922
Intermediate Similarity	0.7333	NPC109510
Intermediate Similarity	0.7317	NPC478111
Intermediate Similarity	0.7246	NPC478126
Intermediate Similarity	0.7237	NPC125164
Intermediate Similarity	0.7183	NPC314103
Intermediate Similarity	0.7179	NPC307865
Intermediate Similarity	0.716	NPC13494
Intermediate Similarity	0.7125	NPC134227
Intermediate Similarity	0.7083	NPC215987
Intermediate Similarity	0.7083	NPC306805
Intermediate Similarity	0.7083	NPC469926
Intermediate Similarity	0.7083	NPC157518
Intermediate Similarity	0.7073	NPC157328
Intermediate Similarity	0.7059	NPC221993
Intermediate Similarity	0.7059	NPC471221
Intermediate Similarity	0.7037	NPC475951
Intermediate Similarity	0.7013	NPC55508
Remote Similarity	0.6962	NPC143250
Remote Similarity	0.6962	NPC471151
Remote Similarity	0.6923	NPC228411
Remote Similarity	0.6901	NPC306750
Remote Similarity	0.6892	NPC469925
Remote Similarity	0.6849	NPC476330
Remote Similarity	0.6829	NPC475743
Remote Similarity	0.6795	NPC477867
Remote Similarity	0.6769	NPC305182
Remote Similarity	0.6761	NPC472021
Remote Similarity	0.6757	NPC84562
Remote Similarity	0.6707	NPC125366
Remote Similarity	0.6707	NPC1882
Remote Similarity	0.6667	NPC15091
Remote Similarity	0.6629	NPC474065
Remote Similarity	0.6628	NPC477441
Remote Similarity	0.6625	NPC471046
Remote Similarity	0.6625	NPC92489
Remote Similarity	0.662	NPC472019
Remote Similarity	0.662	NPC472020
Remote Similarity	0.662	NPC226602
Remote Similarity	0.6591	NPC200580
Remote Similarity	0.6591	NPC77001
Remote Similarity	0.6591	NPC253618
Remote Similarity	0.6591	NPC471459
Remote Similarity	0.6591	NPC472233
Remote Similarity	0.6591	NPC67653
Remote Similarity	0.6591	NPC472234
Remote Similarity	0.6588	NPC477434
Remote Similarity	0.6588	NPC473299
Remote Similarity	0.6585	NPC73013
Remote Similarity	0.6528	NPC66145
Remote Similarity	0.6528	NPC204173
Remote Similarity	0.6517	NPC470114
Remote Similarity	0.6512	NPC473350
Remote Similarity	0.6508	NPC273545
Remote Similarity	0.6471	NPC476721
Remote Similarity	0.6463	NPC475616
Remote Similarity	0.6456	NPC248567
Remote Similarity	0.6452	NPC278028
Remote Similarity	0.6452	NPC328180
Remote Similarity	0.6444	NPC475878
Remote Similarity	0.6444	NPC216137
Remote Similarity	0.6438	NPC83088
Remote Similarity	0.6438	NPC469922
Remote Similarity	0.6437	NPC104961
Remote Similarity	0.6437	NPC70555
Remote Similarity	0.6437	NPC476717
Remote Similarity	0.6437	NPC70422
Remote Similarity	0.6437	NPC238593
Remote Similarity	0.6429	NPC209318
Remote Similarity	0.6429	NPC58631
Remote Similarity	0.6429	NPC223330
Remote Similarity	0.642	NPC475744
Remote Similarity	0.642	NPC474316
Remote Similarity	0.642	NPC476985
Remote Similarity	0.642	NPC474020
Remote Similarity	0.6418	NPC314084
Remote Similarity	0.6406	NPC145045
Remote Similarity	0.6406	NPC282440
Remote Similarity	0.6406	NPC63182
Remote Similarity	0.6406	NPC105329
Remote Similarity	0.6406	NPC52700
Remote Similarity	0.6404	NPC477443
Remote Similarity	0.6404	NPC477440
Remote Similarity	0.6395	NPC34984
Remote Similarity	0.6395	NPC79308
Remote Similarity	0.6395	NPC25037
Remote Similarity	0.6395	NPC181871
Remote Similarity	0.6395	NPC319909
Remote Similarity	0.6395	NPC9060
Remote Similarity	0.6392	NPC473526
Remote Similarity	0.6392	NPC473701
Remote Similarity	0.6389	NPC9880
Remote Similarity	0.6389	NPC230070
Remote Similarity	0.6389	NPC475821
Remote Similarity	0.6389	NPC87828
Remote Similarity	0.6375	NPC317212
Remote Similarity	0.6375	NPC215030
Remote Similarity	0.6374	NPC472237
Remote Similarity	0.6374	NPC472231
Remote Similarity	0.6374	NPC228700
Remote Similarity	0.6374	NPC472238
Remote Similarity	0.6374	NPC472232
Remote Similarity	0.6353	NPC212340
Remote Similarity	0.6351	NPC474552
Remote Similarity	0.6344	NPC116683
Remote Similarity	0.6344	NPC193785
Remote Similarity	0.6341	NPC477918
Remote Similarity	0.6341	NPC469867
Remote Similarity	0.6333	NPC477444
Remote Similarity	0.6333	NPC477442
Remote Similarity	0.6333	NPC477433
Remote Similarity	0.6322	NPC477445
Remote Similarity	0.6322	NPC474572
Remote Similarity	0.631	NPC6823
Remote Similarity	0.6304	NPC247877
Remote Similarity	0.6304	NPC309127
Remote Similarity	0.6304	NPC289004
Remote Similarity	0.6296	NPC477934
Remote Similarity	0.6292	NPC476435
Remote Similarity	0.6282	NPC295788
Remote Similarity	0.6282	NPC5714
Remote Similarity	0.625	NPC474100
Remote Similarity	0.625	NPC473775
Remote Similarity	0.625	NPC51249
Remote Similarity	0.625	NPC475232
Remote Similarity	0.625	NPC473699
Remote Similarity	0.625	NPC120395
Remote Similarity	0.625	NPC469626
Remote Similarity	0.625	NPC475491
Remote Similarity	0.625	NPC475260
Remote Similarity	0.6237	NPC62407
Remote Similarity	0.6237	NPC287354
Remote Similarity	0.6235	NPC280781
Remote Similarity	0.6235	NPC38642
Remote Similarity	0.6235	NPC48756
Remote Similarity	0.6235	NPC271572
Remote Similarity	0.6235	NPC472230
Remote Similarity	0.6235	NPC474870
Remote Similarity	0.6235	NPC472229
Remote Similarity	0.6235	NPC475665
Remote Similarity	0.6234	NPC469868
Remote Similarity	0.6222	NPC194642
Remote Similarity	0.6222	NPC471222
Remote Similarity	0.6222	NPC52198
Remote Similarity	0.6222	NPC12872
Remote Similarity	0.6222	NPC117405
Remote Similarity	0.6222	NPC168679
Remote Similarity	0.622	NPC152754
Remote Similarity	0.622	NPC477932
Remote Similarity	0.622	NPC477933
Remote Similarity	0.622	NPC476987
Remote Similarity	0.622	NPC59602
Remote Similarity	0.6211	NPC253995
Remote Similarity	0.6211	NPC274695
Remote Similarity	0.6211	NPC211087
Remote Similarity	0.6207	NPC471044
Remote Similarity	0.6207	NPC101138
Remote Similarity	0.6207	NPC291310
Remote Similarity	0.6207	NPC51135
Remote Similarity	0.6207	NPC473336
Remote Similarity	0.6207	NPC25802
Remote Similarity	0.6207	NPC82492
Remote Similarity	0.6207	NPC470011
Remote Similarity	0.6196	NPC474379
Remote Similarity	0.6196	NPC476189
Remote Similarity	0.619	NPC19841
Remote Similarity	0.619	NPC176500
Remote Similarity	0.6186	NPC244969
Remote Similarity	0.6186	NPC213528
Remote Similarity	0.618	NPC314364
Remote Similarity	0.618	NPC51662
Remote Similarity	0.618	NPC201658
Remote Similarity	0.6176	NPC291724
Remote Similarity	0.6176	NPC274261
Remote Similarity	0.6173	NPC48641
Remote Similarity	0.617	NPC475765
Remote Similarity	0.617	NPC475785
Remote Similarity	0.6163	NPC476984
Remote Similarity	0.6163	NPC475395
Remote Similarity	0.6163	NPC226988
Remote Similarity	0.6154	NPC153853
Remote Similarity	0.6154	NPC319007
Remote Similarity	0.6154	NPC88337
Remote Similarity	0.6154	NPC253144
Remote Similarity	0.6154	NPC475211
Remote Similarity	0.6154	NPC475776
Remote Similarity	0.6145	NPC317913
Remote Similarity	0.6145	NPC108014
Remote Similarity	0.6145	NPC207010
Remote Similarity	0.6145	NPC169389
Remote Similarity	0.6136	NPC62572
Remote Similarity	0.6136	NPC477205

Drug Structure

External Identifiers

TTD	DNC014582
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5944
ChEBI
CAS Number

Drug Properties

Molecular Weight	196.07
ALogP	-0.5011
MLogP	2.12
XLogP	-0.117
HDA	4
HBD	0
Rotatable Bonds	2
TPSA	52.6
RO5 Violation	0