NPASS drugs

Drug Information

Drug ID:	NPD348
Drug Name:	Glutathione
Molecular Formula:	C10H17N3O6S
Canonical SMILES:	SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O
Standard InCHI:	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Standard InCHIKey:	RWSXRVCMGQZWBV-WDSKDSINSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD348

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	109
0.1-0.2	16232
0.2-0.3	12153
0.3-0.4	1755
0.4-0.5	375
0.5-0.6	163
0.6-0.7	63
0.7-0.8	27
0.8-0.85	5
0.85-0.9	3
0.9-0.95	2
0.95-1	3

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	NPC325597
High Similarity	1.0	NPC174304
High Similarity	0.9831	NPC289691
High Similarity	0.9206	NPC319046
High Similarity	0.9062	NPC126779
High Similarity	0.8833	NPC321536
High Similarity	0.8689	NPC143722
High Similarity	0.8644	NPC325985
Intermediate Similarity	0.8333	NPC38463
Intermediate Similarity	0.8167	NPC322573
Intermediate Similarity	0.8136	NPC197087
Intermediate Similarity	0.8136	NPC190184
Intermediate Similarity	0.8116	NPC315897
Intermediate Similarity	0.7812	NPC321419
Intermediate Similarity	0.7797	NPC319175
Intermediate Similarity	0.7656	NPC317143
Intermediate Similarity	0.7656	NPC327748
Intermediate Similarity	0.7656	NPC254541
Intermediate Similarity	0.7656	NPC320598
Intermediate Similarity	0.7656	NPC316826
Intermediate Similarity	0.7656	NPC321468
Intermediate Similarity	0.7538	NPC327170
Intermediate Similarity	0.7538	NPC329564
Intermediate Similarity	0.75	NPC189301
Intermediate Similarity	0.75	NPC125736
Intermediate Similarity	0.75	NPC176164
Intermediate Similarity	0.7344	NPC318260
Intermediate Similarity	0.7344	NPC317147
Intermediate Similarity	0.7313	NPC327252
Intermediate Similarity	0.7258	NPC263065
Intermediate Similarity	0.7258	NPC189178
Intermediate Similarity	0.7213	NPC137958
Intermediate Similarity	0.7213	NPC273330
Intermediate Similarity	0.7143	NPC321118
Intermediate Similarity	0.7143	NPC316889
Intermediate Similarity	0.7119	NPC136476
Intermediate Similarity	0.7119	NPC49952
Intermediate Similarity	0.7097	NPC19576
Intermediate Similarity	0.7097	NPC29950
Intermediate Similarity	0.7031	NPC327831
Remote Similarity	0.6935	NPC327239
Remote Similarity	0.6901	NPC118524
Remote Similarity	0.6833	NPC248970
Remote Similarity	0.6833	NPC185755
Remote Similarity	0.6833	NPC297220
Remote Similarity	0.6833	NPC213876
Remote Similarity	0.6833	NPC306238
Remote Similarity	0.6769	NPC2801
Remote Similarity	0.6667	NPC118459
Remote Similarity	0.6667	NPC327698
Remote Similarity	0.6613	NPC153370
Remote Similarity	0.6613	NPC93081
Remote Similarity	0.6613	NPC140872
Remote Similarity	0.6567	NPC278209
Remote Similarity	0.6562	NPC322946
Remote Similarity	0.6533	NPC328457
Remote Similarity	0.6528	NPC325534
Remote Similarity	0.6508	NPC193989
Remote Similarity	0.6508	NPC170739
Remote Similarity	0.6508	NPC112890
Remote Similarity	0.6508	NPC152451
Remote Similarity	0.6508	NPC316231
Remote Similarity	0.6508	NPC324825
Remote Similarity	0.6508	NPC328378
Remote Similarity	0.6462	NPC329495
Remote Similarity	0.6441	NPC110533
Remote Similarity	0.6441	NPC326808
Remote Similarity	0.6441	NPC254482
Remote Similarity	0.6441	NPC317691
Remote Similarity	0.6406	NPC114990
Remote Similarity	0.6393	NPC329263
Remote Similarity	0.6301	NPC470108
Remote Similarity	0.6286	NPC68974
Remote Similarity	0.6269	NPC102815
Remote Similarity	0.6267	NPC472579
Remote Similarity	0.625	NPC226027
Remote Similarity	0.625	NPC43204
Remote Similarity	0.625	NPC84636
Remote Similarity	0.625	NPC174246
Remote Similarity	0.625	NPC245027
Remote Similarity	0.625	NPC162620
Remote Similarity	0.625	NPC62045
Remote Similarity	0.625	NPC315744
Remote Similarity	0.6216	NPC470109
Remote Similarity	0.6212	NPC317815
Remote Similarity	0.6207	NPC193386
Remote Similarity	0.619	NPC204364
Remote Similarity	0.6154	NPC476248
Remote Similarity	0.6133	NPC470110
Remote Similarity	0.6125	NPC59867
Remote Similarity	0.6119	NPC183845
Remote Similarity	0.6119	NPC279661
Remote Similarity	0.6105	NPC72401
Remote Similarity	0.6105	NPC325339
Remote Similarity	0.6056	NPC177191
Remote Similarity	0.6032	NPC228932
Remote Similarity	0.6032	NPC198196
Remote Similarity	0.6027	NPC106216
Remote Similarity	0.6027	NPC88898
Remote Similarity	0.6026	NPC55274
Remote Similarity	0.6	NPC121517
Remote Similarity	0.6	NPC168375
Remote Similarity	0.6	NPC326992
Remote Similarity	0.5978	NPC117829
Remote Similarity	0.5972	NPC118429
Remote Similarity	0.5957	NPC132931
Remote Similarity	0.5952	NPC84128
Remote Similarity	0.5952	NPC53858
Remote Similarity	0.5946	NPC278881
Remote Similarity	0.5946	NPC50047
Remote Similarity	0.5938	NPC118187
Remote Similarity	0.5873	NPC191136
Remote Similarity	0.5854	NPC37681
Remote Similarity	0.5846	NPC318523
Remote Similarity	0.5846	NPC227850
Remote Similarity	0.5844	NPC133183
Remote Similarity	0.5833	NPC314466
Remote Similarity	0.5833	NPC475542
Remote Similarity	0.5811	NPC103130
Remote Similarity	0.5811	NPC226453
Remote Similarity	0.5811	NPC57420
Remote Similarity	0.5806	NPC167986
Remote Similarity	0.5806	NPC291186
Remote Similarity	0.5806	NPC276294
Remote Similarity	0.5789	NPC222327
Remote Similarity	0.5789	NPC188231
Remote Similarity	0.5775	NPC11433
Remote Similarity	0.5775	NPC245346
Remote Similarity	0.5775	NPC302003
Remote Similarity	0.5769	NPC478256
Remote Similarity	0.5763	NPC69179
Remote Similarity	0.5753	NPC477644
Remote Similarity	0.5714	NPC81647
Remote Similarity	0.5714	NPC323974
Remote Similarity	0.5714	NPC126925
Remote Similarity	0.5714	NPC132307
Remote Similarity	0.5714	NPC325097
Remote Similarity	0.5694	NPC268927
Remote Similarity	0.5694	NPC276928
Remote Similarity	0.5694	NPC64250
Remote Similarity	0.5692	NPC136159
Remote Similarity	0.5672	NPC319110
Remote Similarity	0.5672	NPC329181
Remote Similarity	0.5672	NPC50457
Remote Similarity	0.5667	NPC18188
Remote Similarity	0.5663	NPC314680
Remote Similarity	0.5663	NPC191774
Remote Similarity	0.5658	NPC327985
Remote Similarity	0.5652	NPC145235
Remote Similarity	0.5634	NPC283786
Remote Similarity	0.5632	NPC199072
Remote Similarity	0.5632	NPC145748
Remote Similarity	0.5632	NPC95478
Remote Similarity	0.5632	NPC155670
Remote Similarity	0.5625	NPC285322
Remote Similarity	0.5625	NPC208793
Remote Similarity	0.5604	NPC477729
Remote Similarity	0.56	NPC145658

Drug Structure

NPD348 OpenBabel08201723122D 27 26 0 0 1 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 -1.7321 3.0000 0.0000 C 0 0 1 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 2.5000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 20 1 0 0 0 0 5 1 1 6 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 4 1 6 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 13 2 3 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 12 2 3 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012016
DrugBank	DB00143
ChEMBL	CHEMBL1543
IUPHAR/BPS
PharmaGKB	PA449780
KEGG Drug	D00014
PubChem CID	124886
ChEBI	16856
CAS Number	70-18-8

Drug Properties

Molecular Weight	307.08
ALogP	-1.6393
MLogP	1.46
XLogP	-3.978
HDA	9
HBD	5
Rotatable Bonds	15
TPSA	204.6
RO5 Violation	0