NPASS drugs

Drug Information

Drug ID:	NPD8801
Drug Name:	Penicillamine
Molecular Formula:	C5H11NO2S
Canonical SMILES:	N[C@H](C(S)(C)C)C(=O)O
Standard InCHI:	InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1
Standard InCHIKey:	VVNCNSJFMMFHPL-VKHMYHEASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8801

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	56
0.1-0.2	18380
0.2-0.3	10585
0.3-0.4	1361
0.4-0.5	277
0.5-0.6	111
0.6-0.7	70
0.7-0.8	37
0.8-0.85	8
0.85-0.9	5
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	0.8667	NPC49952
High Similarity	0.8667	NPC136476
High Similarity	0.8636	NPC132307
High Similarity	0.8636	NPC325097
High Similarity	0.8636	NPC126925
Intermediate Similarity	0.8372	NPC121517
Intermediate Similarity	0.8372	NPC168375
Intermediate Similarity	0.8372	NPC326992
Intermediate Similarity	0.8125	NPC152451
Intermediate Similarity	0.8125	NPC170739
Intermediate Similarity	0.8125	NPC193989
Intermediate Similarity	0.8	NPC291186
Intermediate Similarity	0.8	NPC167986
Intermediate Similarity	0.7778	NPC326808
Intermediate Similarity	0.7778	NPC317691
Intermediate Similarity	0.7778	NPC254482
Intermediate Similarity	0.7778	NPC110533
Intermediate Similarity	0.7755	NPC328378
Intermediate Similarity	0.7755	NPC162620
Intermediate Similarity	0.7755	NPC174246
Intermediate Similarity	0.7755	NPC43204
Intermediate Similarity	0.7755	NPC84636
Intermediate Similarity	0.7755	NPC245027
Intermediate Similarity	0.7755	NPC226027
Intermediate Similarity	0.7755	NPC62045
Intermediate Similarity	0.7708	NPC204364
Intermediate Similarity	0.766	NPC327698
Intermediate Similarity	0.766	NPC118459
Intermediate Similarity	0.7647	NPC317815
Intermediate Similarity	0.76	NPC125736
Intermediate Similarity	0.7556	NPC66043
Intermediate Similarity	0.7556	NPC53449
Intermediate Similarity	0.75	NPC185755
Intermediate Similarity	0.75	NPC213876
Intermediate Similarity	0.75	NPC198196
Intermediate Similarity	0.7442	NPC116709
Intermediate Similarity	0.7442	NPC21290
Intermediate Similarity	0.7442	NPC272614
Intermediate Similarity	0.7358	NPC102815
Intermediate Similarity	0.7292	NPC329263
Intermediate Similarity	0.7292	NPC191136
Intermediate Similarity	0.717	NPC316889
Intermediate Similarity	0.717	NPC321118
Intermediate Similarity	0.7143	NPC306238
Intermediate Similarity	0.7143	NPC248970
Intermediate Similarity	0.7083	NPC198301
Intermediate Similarity	0.7059	NPC93888
Intermediate Similarity	0.7059	NPC270805
Intermediate Similarity	0.7045	NPC9294
Intermediate Similarity	0.7	NPC136159
Remote Similarity	0.6939	NPC208793
Remote Similarity	0.6939	NPC285322
Remote Similarity	0.6923	NPC319175
Remote Similarity	0.6923	NPC315977
Remote Similarity	0.6923	NPC114990
Remote Similarity	0.6889	NPC63621
Remote Similarity	0.6863	NPC140872
Remote Similarity	0.6863	NPC153370
Remote Similarity	0.6863	NPC93081
Remote Similarity	0.6809	NPC326212
Remote Similarity	0.6809	NPC237525
Remote Similarity	0.68	NPC297220
Remote Similarity	0.68	NPC309658
Remote Similarity	0.68	NPC228932
Remote Similarity	0.6786	NPC317147
Remote Similarity	0.6786	NPC318260
Remote Similarity	0.6739	NPC18188
Remote Similarity	0.6731	NPC316231
Remote Similarity	0.6731	NPC112890
Remote Similarity	0.6731	NPC324825
Remote Similarity	0.6724	NPC321419
Remote Similarity	0.6667	NPC118187
Remote Similarity	0.6667	NPC190385
Remote Similarity	0.6604	NPC137958
Remote Similarity	0.6604	NPC273330
Remote Similarity	0.6552	NPC317143
Remote Similarity	0.6552	NPC321468
Remote Similarity	0.6552	NPC316826
Remote Similarity	0.6552	NPC327748
Remote Similarity	0.6545	NPC145235
Remote Similarity	0.6538	NPC318523
Remote Similarity	0.6481	NPC322946
Remote Similarity	0.6441	NPC329564
Remote Similarity	0.6441	NPC327170
Remote Similarity	0.6429	NPC2801
Remote Similarity	0.6393	NPC289691
Remote Similarity	0.6364	NPC190184
Remote Similarity	0.6364	NPC197087
Remote Similarity	0.6364	NPC315897
Remote Similarity	0.6346	NPC181588
Remote Similarity	0.6327	NPC219143
Remote Similarity	0.6327	NPC226265
Remote Similarity	0.6316	NPC38463
Remote Similarity	0.629	NPC325597
Remote Similarity	0.629	NPC174304
Remote Similarity	0.625	NPC322091
Remote Similarity	0.625	NPC183845
Remote Similarity	0.625	NPC279661
Remote Similarity	0.625	NPC60672
Remote Similarity	0.6226	NPC227850
Remote Similarity	0.6207	NPC283786
Remote Similarity	0.6207	NPC82239
Remote Similarity	0.6207	NPC278209
Remote Similarity	0.62	NPC276294
Remote Similarity	0.619	NPC126681
Remote Similarity	0.6182	NPC200550
Remote Similarity	0.6182	NPC155156
Remote Similarity	0.614	NPC327831
Remote Similarity	0.614	NPC322573
Remote Similarity	0.6102	NPC176164
Remote Similarity	0.6102	NPC189301
Remote Similarity	0.6078	NPC323974
Remote Similarity	0.6047	NPC61066
Remote Similarity	0.6047	NPC151140
Remote Similarity	0.6047	NPC122768
Remote Similarity	0.6047	NPC104195
Remote Similarity	0.6038	NPC101249
Remote Similarity	0.6034	NPC325985
Remote Similarity	0.6	NPC254541
Remote Similarity	0.6	NPC114517
Remote Similarity	0.5926	NPC327542
Remote Similarity	0.5918	NPC327250
Remote Similarity	0.5893	NPC155512
Remote Similarity	0.5882	NPC107645
Remote Similarity	0.5833	NPC69179
Remote Similarity	0.5833	NPC245346
Remote Similarity	0.5833	NPC11433
Remote Similarity	0.5833	NPC302003
Remote Similarity	0.5818	NPC286989
Remote Similarity	0.5789	NPC263065
Remote Similarity	0.5789	NPC329495
Remote Similarity	0.5789	NPC189178
Remote Similarity	0.5778	NPC280532
Remote Similarity	0.5758	NPC319046
Remote Similarity	0.5745	NPC134570
Remote Similarity	0.5741	NPC316168
Remote Similarity	0.5738	NPC321536
Remote Similarity	0.5738	NPC320598
Remote Similarity	0.5738	NPC64250
Remote Similarity	0.5738	NPC268927
Remote Similarity	0.5738	NPC276928
Remote Similarity	0.5714	NPC149209
Remote Similarity	0.5692	NPC470108
Remote Similarity	0.5672	NPC126779
Remote Similarity	0.5645	NPC177191
Remote Similarity	0.5645	NPC68974
Remote Similarity	0.5645	NPC143722
Remote Similarity	0.5606	NPC470109
Remote Similarity	0.5606	NPC188231
Remote Similarity	0.5606	NPC222327

Drug Structure

External Identifiers

TTD	DNC000575; DAP000821
DrugBank	DB00859
ChEMBL	CHEMBL1430
IUPHAR/BPS	7264
PharmaGKB	PA450840
KEGG Drug	D00496
PubChem CID	5852
ChEBI	7959
CAS Number	52-67-5

Drug Properties

Molecular Weight	149.05
ALogP	-0.0417
MLogP	1.57
XLogP	-1.883
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	102.12
RO5 Violation	0