NPASS drugs

Drug Information

Drug ID:	NPD8982
Drug Name:	Cystine
Molecular Formula:	C6H12N2O4S2
Canonical SMILES:	N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
Standard InCHIKey:	LEVWYRKDKASIDU-IMJSIDKUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8982

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	918
0.1-0.2	23609
0.2-0.3	5216
0.3-0.4	784
0.4-0.5	179
0.5-0.6	79
0.6-0.7	57
0.7-0.8	32
0.8-0.85	5
0.85-0.9	7
0.9-0.95	2
0.95-1	2

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	NPC213876
High Similarity	1.0	NPC185755
High Similarity	0.913	NPC125736
High Similarity	0.913	NPC114990
High Similarity	0.8667	NPC49952
High Similarity	0.8667	NPC228932
High Similarity	0.8667	NPC136476
High Similarity	0.8605	NPC254482
High Similarity	0.8605	NPC110533
High Similarity	0.8605	NPC317691
High Similarity	0.8605	NPC326808
Intermediate Similarity	0.8478	NPC204364
Intermediate Similarity	0.8125	NPC170739
Intermediate Similarity	0.8125	NPC152451
Intermediate Similarity	0.8125	NPC193989
Intermediate Similarity	0.8085	NPC118187
Intermediate Similarity	0.7959	NPC319175
Intermediate Similarity	0.7917	NPC318523
Intermediate Similarity	0.7692	NPC102815
Intermediate Similarity	0.766	NPC191136
Intermediate Similarity	0.7647	NPC317815
Intermediate Similarity	0.7556	NPC121517
Intermediate Similarity	0.7556	NPC168375
Intermediate Similarity	0.7556	NPC237525
Intermediate Similarity	0.7556	NPC326992
Intermediate Similarity	0.7556	NPC53449
Intermediate Similarity	0.7556	NPC326212
Intermediate Similarity	0.75	NPC145235
Intermediate Similarity	0.75	NPC198196
Intermediate Similarity	0.7442	NPC116709
Intermediate Similarity	0.7442	NPC272614
Intermediate Similarity	0.7442	NPC21290
Intermediate Similarity	0.7321	NPC321419
Intermediate Similarity	0.7292	NPC329263
Intermediate Similarity	0.7273	NPC63621
Intermediate Similarity	0.7234	NPC291186
Intermediate Similarity	0.7234	NPC167986
Intermediate Similarity	0.7143	NPC248970
Intermediate Similarity	0.7143	NPC306238
Intermediate Similarity	0.7143	NPC297220
Intermediate Similarity	0.7091	NPC283786
Intermediate Similarity	0.7091	NPC82239
Intermediate Similarity	0.7083	NPC198301
Intermediate Similarity	0.7083	NPC132307
Intermediate Similarity	0.7083	NPC325097
Intermediate Similarity	0.7083	NPC126925
Intermediate Similarity	0.7	NPC181588
Intermediate Similarity	0.7	NPC136159
Remote Similarity	0.6949	NPC289691
Remote Similarity	0.6939	NPC208793
Remote Similarity	0.6939	NPC285322
Remote Similarity	0.6939	NPC118459
Remote Similarity	0.6939	NPC327698
Remote Similarity	0.6863	NPC140872
Remote Similarity	0.6863	NPC153370
Remote Similarity	0.6863	NPC93081
Remote Similarity	0.6833	NPC325597
Remote Similarity	0.6833	NPC174304
Remote Similarity	0.6809	NPC66043
Remote Similarity	0.6731	NPC324825
Remote Similarity	0.6731	NPC316231
Remote Similarity	0.6731	NPC112890
Remote Similarity	0.6667	NPC219143
Remote Similarity	0.6667	NPC9294
Remote Similarity	0.6667	NPC316168
Remote Similarity	0.6667	NPC126779
Remote Similarity	0.6667	NPC329495
Remote Similarity	0.6667	NPC16947
Remote Similarity	0.6667	NPC226265
Remote Similarity	0.6604	NPC315977
Remote Similarity	0.6604	NPC137958
Remote Similarity	0.6604	NPC273330
Remote Similarity	0.6508	NPC319046
Remote Similarity	0.6471	NPC309658
Remote Similarity	0.6429	NPC327831
Remote Similarity	0.6415	NPC328378
Remote Similarity	0.6415	NPC270805
Remote Similarity	0.6415	NPC62045
Remote Similarity	0.6415	NPC226027
Remote Similarity	0.6415	NPC245027
Remote Similarity	0.6415	NPC43204
Remote Similarity	0.6415	NPC162620
Remote Similarity	0.6415	NPC174246
Remote Similarity	0.6415	NPC286989
Remote Similarity	0.6415	NPC84636
Remote Similarity	0.6415	NPC93888
Remote Similarity	0.6383	NPC18188
Remote Similarity	0.6364	NPC190184
Remote Similarity	0.6364	NPC197087
Remote Similarity	0.6364	NPC114517
Remote Similarity	0.6316	NPC325985
Remote Similarity	0.625	NPC321118
Remote Similarity	0.625	NPC322091
Remote Similarity	0.625	NPC183845
Remote Similarity	0.625	NPC279661
Remote Similarity	0.625	NPC316889
Remote Similarity	0.625	NPC60672
Remote Similarity	0.62	NPC107645
Remote Similarity	0.619	NPC126681
Remote Similarity	0.617	NPC69179
Remote Similarity	0.614	NPC10915
Remote Similarity	0.614	NPC2801
Remote Similarity	0.6119	NPC315897
Remote Similarity	0.6034	NPC38463
Remote Similarity	0.6	NPC321536
Remote Similarity	0.5932	NPC278209
Remote Similarity	0.5902	NPC177191
Remote Similarity	0.5902	NPC143722
Remote Similarity	0.5893	NPC155156
Remote Similarity	0.5893	NPC200550
Remote Similarity	0.5882	NPC276294
Remote Similarity	0.5862	NPC322573
Remote Similarity	0.5833	NPC189301
Remote Similarity	0.5833	NPC176164
Remote Similarity	0.5833	NPC216443
Remote Similarity	0.5806	NPC322206
Remote Similarity	0.5769	NPC323974
Remote Similarity	0.5738	NPC327748
Remote Similarity	0.5738	NPC321468
Remote Similarity	0.5738	NPC320598
Remote Similarity	0.5738	NPC317143
Remote Similarity	0.5738	NPC316826
Remote Similarity	0.5738	NPC254541
Remote Similarity	0.5667	NPC317147
Remote Similarity	0.5667	NPC318260
Remote Similarity	0.5652	NPC14778
Remote Similarity	0.5645	NPC329564
Remote Similarity	0.5645	NPC68974
Remote Similarity	0.5645	NPC327170
Remote Similarity	0.5636	NPC227850
Remote Similarity	0.5636	NPC327542

Drug Structure

External Identifiers

TTD
DrugBank	DB00138
ChEMBL	CHEMBL590540
IUPHAR/BPS
PharmaGKB	PA449176
KEGG Drug	D03636
PubChem CID
ChEBI	16283
CAS Number	56-89-3

Drug Properties

Molecular Weight	240.02
ALogP	-1.0892
MLogP	1.24
XLogP	-3.312
HDA	6
HBD	4
Rotatable Bonds	11
TPSA	177.24
RO5 Violation	0