NPASS drugs

Drug Information

Drug ID:	NPD9431
Drug Name:	Lipoic Acid
Molecular Formula:	C8H14O2S2
Canonical SMILES:	OC(=O)CCCC[C@H]1SSCC1
Standard InCHI:	InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
Standard InCHIKey:	AGBQKNBQESQNJD-SSDOTTSWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9431

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	285
0.1-0.2	9582
0.2-0.3	12616
0.3-0.4	6681
0.4-0.5	1441
0.5-0.6	187
0.6-0.7	71
0.7-0.8	26
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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	NPC166287
Intermediate Similarity	0.7907	NPC268826
Intermediate Similarity	0.7727	NPC201844
Intermediate Similarity	0.7727	NPC294085
Intermediate Similarity	0.7727	NPC154186
Intermediate Similarity	0.7727	NPC214610
Intermediate Similarity	0.7727	NPC14227
Intermediate Similarity	0.7727	NPC118968
Intermediate Similarity	0.7727	NPC279026
Intermediate Similarity	0.7727	NPC301585
Intermediate Similarity	0.7727	NPC183424
Intermediate Similarity	0.7727	NPC301696
Intermediate Similarity	0.7727	NPC113928
Intermediate Similarity	0.7727	NPC261080
Intermediate Similarity	0.7442	NPC134782
Intermediate Similarity	0.7442	NPC155263
Intermediate Similarity	0.7391	NPC209970
Intermediate Similarity	0.7391	NPC149184
Intermediate Similarity	0.7391	NPC196924
Intermediate Similarity	0.7391	NPC216630
Intermediate Similarity	0.7391	NPC307783
Intermediate Similarity	0.7391	NPC171736
Intermediate Similarity	0.7234	NPC67462
Intermediate Similarity	0.7209	NPC156630
Intermediate Similarity	0.7083	NPC19305
Intermediate Similarity	0.7083	NPC255837
Intermediate Similarity	0.7083	NPC74845
Remote Similarity	0.6939	NPC55023
Remote Similarity	0.6939	NPC8219
Remote Similarity	0.68	NPC12438
Remote Similarity	0.68	NPC30195
Remote Similarity	0.68	NPC314679
Remote Similarity	0.6744	NPC175342
Remote Similarity	0.6744	NPC18224
Remote Similarity	0.6744	NPC328710
Remote Similarity	0.6739	NPC201622
Remote Similarity	0.6739	NPC22903
Remote Similarity	0.6739	NPC54980
Remote Similarity	0.6739	NPC305660
Remote Similarity	0.6667	NPC324004
Remote Similarity	0.6667	NPC163746
Remote Similarity	0.6667	NPC103286
Remote Similarity	0.6667	NPC328497
Remote Similarity	0.6667	NPC21844
Remote Similarity	0.66	NPC273545
Remote Similarity	0.6596	NPC31551
Remote Similarity	0.6596	NPC219536
Remote Similarity	0.6596	NPC223249
Remote Similarity	0.6538	NPC324793
Remote Similarity	0.6538	NPC131770
Remote Similarity	0.6538	NPC200618
Remote Similarity	0.6538	NPC180534
Remote Similarity	0.6538	NPC106872
Remote Similarity	0.6538	NPC477878
Remote Similarity	0.6531	NPC289686
Remote Similarity	0.6531	NPC129972
Remote Similarity	0.6531	NPC301528
Remote Similarity	0.6531	NPC71317
Remote Similarity	0.6471	NPC145045
Remote Similarity	0.6471	NPC52700
Remote Similarity	0.6471	NPC105329
Remote Similarity	0.6471	NPC63182
Remote Similarity	0.6458	NPC12156
Remote Similarity	0.6458	NPC161097
Remote Similarity	0.6458	NPC28598
Remote Similarity	0.6458	NPC40597
Remote Similarity	0.6458	NPC149299
Remote Similarity	0.6458	NPC256163
Remote Similarity	0.6458	NPC250028
Remote Similarity	0.6458	NPC165533
Remote Similarity	0.6444	NPC317203
Remote Similarity	0.6415	NPC304162
Remote Similarity	0.6415	NPC476469
Remote Similarity	0.6383	NPC326532
Remote Similarity	0.6383	NPC73245
Remote Similarity	0.6327	NPC248763
Remote Similarity	0.6327	NPC325452
Remote Similarity	0.6327	NPC53541
Remote Similarity	0.6296	NPC50457
Remote Similarity	0.6296	NPC90904
Remote Similarity	0.6279	NPC16947
Remote Similarity	0.625	NPC80234
Remote Similarity	0.62	NPC176500
Remote Similarity	0.62	NPC236579
Remote Similarity	0.62	NPC203531
Remote Similarity	0.6182	NPC100096
Remote Similarity	0.6182	NPC470412
Remote Similarity	0.6182	NPC470410
Remote Similarity	0.617	NPC109026
Remote Similarity	0.617	NPC252843
Remote Similarity	0.6111	NPC26253
Remote Similarity	0.6078	NPC326521
Remote Similarity	0.6078	NPC317128
Remote Similarity	0.6078	NPC76051
Remote Similarity	0.6071	NPC18357
Remote Similarity	0.6071	NPC281245
Remote Similarity	0.6047	NPC174368
Remote Similarity	0.6	NPC305182
Remote Similarity	0.5965	NPC72722
Remote Similarity	0.5965	NPC1813
Remote Similarity	0.5965	NPC36061
Remote Similarity	0.5965	NPC294548
Remote Similarity	0.5965	NPC139029
Remote Similarity	0.5962	NPC47363
Remote Similarity	0.5962	NPC287231
Remote Similarity	0.5962	NPC469781
Remote Similarity	0.5918	NPC3531
Remote Similarity	0.587	NPC57499
Remote Similarity	0.5862	NPC25417
Remote Similarity	0.5862	NPC290563
Remote Similarity	0.5862	NPC32467
Remote Similarity	0.5862	NPC87394
Remote Similarity	0.5862	NPC23155
Remote Similarity	0.5862	NPC154245
Remote Similarity	0.5862	NPC87564
Remote Similarity	0.5862	NPC424
Remote Similarity	0.5862	NPC6095
Remote Similarity	0.5862	NPC85813
Remote Similarity	0.5862	NPC53463
Remote Similarity	0.5862	NPC469937
Remote Similarity	0.5862	NPC261831
Remote Similarity	0.5862	NPC88966
Remote Similarity	0.5862	NPC320588
Remote Similarity	0.5862	NPC281972
Remote Similarity	0.5849	NPC282440
Remote Similarity	0.5833	NPC158179
Remote Similarity	0.5806	NPC469921
Remote Similarity	0.5763	NPC54766
Remote Similarity	0.5741	NPC326957
Remote Similarity	0.569	NPC70387
Remote Similarity	0.569	NPC321062
Remote Similarity	0.5667	NPC18951
Remote Similarity	0.5667	NPC187777
Remote Similarity	0.5667	NPC477201
Remote Similarity	0.5667	NPC179764
Remote Similarity	0.5652	NPC14778
Remote Similarity	0.5652	NPC125575
Remote Similarity	0.5636	NPC216130
Remote Similarity	0.5625	NPC80641
Remote Similarity	0.5625	NPC80396
Remote Similarity	0.5625	NPC154642
Remote Similarity	0.56	NPC329545
Remote Similarity	0.56	NPC94368

Drug Structure

External Identifiers

TTD	DNCL002955
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6112
ChEBI
CAS Number

Drug Properties

Molecular Weight	206.04
ALogP	-0.2146
MLogP	1.9
XLogP	2.072
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	87.9
RO5 Violation	0