NPASS drugs

Drug Information

Drug ID:	NPD8618
Drug Name:	Gamma-hydroxybutyric acid; Oxybate
Molecular Formula:	C4H8O3
Canonical SMILES:	OCCCC(=O)O
Standard InCHI:	InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
Standard InCHIKey:	SJZRECIVHVDYJC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8618

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	1647
0.1-0.2	15792
0.2-0.3	9470
0.3-0.4	3098
0.4-0.5	551
0.5-0.6	251
0.6-0.7	61
0.7-0.8	17
0.8-0.85	1
0.85-0.9	1
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	NPC198126
High Similarity	0.875	NPC316685
Intermediate Similarity	0.8	NPC236709
Intermediate Similarity	0.7931	NPC149209
Intermediate Similarity	0.7647	NPC317203
Intermediate Similarity	0.7647	NPC168052
Intermediate Similarity	0.7647	NPC250870
Intermediate Similarity	0.7647	NPC191084
Intermediate Similarity	0.7429	NPC5505
Intermediate Similarity	0.7368	NPC35661
Intermediate Similarity	0.7188	NPC61066
Intermediate Similarity	0.7188	NPC122768
Intermediate Similarity	0.7188	NPC104195
Intermediate Similarity	0.7188	NPC151140
Intermediate Similarity	0.7188	NPC174368
Intermediate Similarity	0.7188	NPC180423
Intermediate Similarity	0.7143	NPC219266
Intermediate Similarity	0.7097	NPC143211
Intermediate Similarity	0.7059	NPC108238
Intermediate Similarity	0.7	NPC28246
Remote Similarity	0.6923	NPC97444
Remote Similarity	0.6923	NPC19044
Remote Similarity	0.6923	NPC24751
Remote Similarity	0.6923	NPC100742
Remote Similarity	0.6923	NPC192402
Remote Similarity	0.6923	NPC121018
Remote Similarity	0.6875	NPC234005
Remote Similarity	0.6857	NPC7814
Remote Similarity	0.6842	NPC316217
Remote Similarity	0.6842	NPC222792
Remote Similarity	0.6829	NPC242655
Remote Similarity	0.6829	NPC38891
Remote Similarity	0.6774	NPC166804
Remote Similarity	0.6774	NPC314668
Remote Similarity	0.6774	NPC230726
Remote Similarity	0.6765	NPC280532
Remote Similarity	0.6667	NPC292641
Remote Similarity	0.6571	NPC175342
Remote Similarity	0.6571	NPC18224
Remote Similarity	0.6571	NPC328710
Remote Similarity	0.6571	NPC125575
Remote Similarity	0.6552	NPC181153
Remote Similarity	0.6486	NPC1037
Remote Similarity	0.6471	NPC320981
Remote Similarity	0.6471	NPC21374
Remote Similarity	0.6452	NPC3693
Remote Similarity	0.6452	NPC41485
Remote Similarity	0.6452	NPC32280
Remote Similarity	0.6389	NPC307027
Remote Similarity	0.6389	NPC127142
Remote Similarity	0.6333	NPC8187
Remote Similarity	0.6316	NPC321569
Remote Similarity	0.6316	NPC206924
Remote Similarity	0.6286	NPC76217
Remote Similarity	0.6286	NPC12904
Remote Similarity	0.6286	NPC307739
Remote Similarity	0.625	NPC240109
Remote Similarity	0.6222	NPC328954
Remote Similarity	0.6216	NPC325165
Remote Similarity	0.6207	NPC294703
Remote Similarity	0.619	NPC319680
Remote Similarity	0.6176	NPC270334
Remote Similarity	0.6136	NPC136159
Remote Similarity	0.6129	NPC110107
Remote Similarity	0.6129	NPC199270
Remote Similarity	0.6111	NPC286695
Remote Similarity	0.6111	NPC35371
Remote Similarity	0.6111	NPC99700
Remote Similarity	0.6111	NPC41007
Remote Similarity	0.6111	NPC178643
Remote Similarity	0.6111	NPC168714
Remote Similarity	0.6061	NPC283626
Remote Similarity	0.6061	NPC248233
Remote Similarity	0.6061	NPC320326
Remote Similarity	0.6053	NPC24967
Remote Similarity	0.6053	NPC134782
Remote Similarity	0.6053	NPC321699
Remote Similarity	0.6053	NPC155263
Remote Similarity	0.6053	NPC103612
Remote Similarity	0.6	NPC302611
Remote Similarity	0.6	NPC16947
Remote Similarity	0.5952	NPC313565
Remote Similarity	0.5952	NPC228782
Remote Similarity	0.5952	NPC259982
Remote Similarity	0.5946	NPC154396
Remote Similarity	0.5938	NPC88887
Remote Similarity	0.5938	NPC213764
Remote Similarity	0.5938	NPC165122
Remote Similarity	0.5909	NPC12438
Remote Similarity	0.5909	NPC30195
Remote Similarity	0.5897	NPC317945
Remote Similarity	0.5897	NPC158179
Remote Similarity	0.5897	NPC252843
Remote Similarity	0.5897	NPC109026
Remote Similarity	0.5882	NPC33415
Remote Similarity	0.5882	NPC317739
Remote Similarity	0.5882	NPC281943
Remote Similarity	0.5882	NPC301586
Remote Similarity	0.587	NPC46254
Remote Similarity	0.5862	NPC236761
Remote Similarity	0.5854	NPC320331
Remote Similarity	0.5833	NPC328569
Remote Similarity	0.5833	NPC212144
Remote Similarity	0.5833	NPC277878
Remote Similarity	0.5814	NPC43264
Remote Similarity	0.5806	NPC203105
Remote Similarity	0.5806	NPC23508
Remote Similarity	0.5806	NPC52403
Remote Similarity	0.5789	NPC289344
Remote Similarity	0.5778	NPC328497
Remote Similarity	0.5778	NPC324004
Remote Similarity	0.5758	NPC286233
Remote Similarity	0.5758	NPC3343
Remote Similarity	0.5758	NPC259649
Remote Similarity	0.5758	NPC201132
Remote Similarity	0.5758	NPC127134
Remote Similarity	0.575	NPC128713
Remote Similarity	0.575	NPC325454
Remote Similarity	0.575	NPC73245
Remote Similarity	0.575	NPC38930
Remote Similarity	0.575	NPC268826
Remote Similarity	0.575	NPC18188
Remote Similarity	0.5714	NPC248139
Remote Similarity	0.5714	NPC127696
Remote Similarity	0.5714	NPC196612
Remote Similarity	0.5714	NPC323401
Remote Similarity	0.5714	NPC19676
Remote Similarity	0.5682	NPC270088
Remote Similarity	0.5676	NPC217218
Remote Similarity	0.5676	NPC322892
Remote Similarity	0.5676	NPC14778
Remote Similarity	0.5652	NPC327542
Remote Similarity	0.5652	NPC131770
Remote Similarity	0.5652	NPC106872
Remote Similarity	0.5652	NPC200618
Remote Similarity	0.5641	NPC159089
Remote Similarity	0.5641	NPC80396
Remote Similarity	0.5641	NPC80641
Remote Similarity	0.5641	NPC154642
Remote Similarity	0.5625	NPC8368
Remote Similarity	0.5625	NPC245688
Remote Similarity	0.5625	NPC23071
Remote Similarity	0.5625	NPC87529
Remote Similarity	0.5625	NPC94144
Remote Similarity	0.5625	NPC256186
Remote Similarity	0.561	NPC183424
Remote Similarity	0.561	NPC94368
Remote Similarity	0.561	NPC3531
Remote Similarity	0.561	NPC118968
Remote Similarity	0.561	NPC294085
Remote Similarity	0.561	NPC329545
Remote Similarity	0.561	NPC261080
Remote Similarity	0.561	NPC154186
Remote Similarity	0.561	NPC201844
Remote Similarity	0.561	NPC214610
Remote Similarity	0.561	NPC301585
Remote Similarity	0.561	NPC301696
Remote Similarity	0.561	NPC14227
Remote Similarity	0.561	NPC113928
Remote Similarity	0.561	NPC279026
Remote Similarity	0.56	NPC6883

Drug Structure

External Identifiers

TTD	DAP001311
DrugBank
ChEMBL
IUPHAR/BPS	4711
PharmaGKB
KEGG Drug
PubChem CID	10413
ChEBI
CAS Number

Drug Properties

Molecular Weight	104.05
ALogP	-0.9417
MLogP	1.57
XLogP	-0.601
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	57.53
RO5 Violation	0