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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8618

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	154182
0.1-0.2	50858
0.2-0.3	5112
0.3-0.4	1237
0.4-0.5	277
0.5-0.6	46
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC198126
High Similarity	1.0	NPC609593
Remote Similarity	0.6818	NPC327673
Remote Similarity	0.6316	NPC320704
Remote Similarity	0.6316	NPC286485
Remote Similarity	0.625	NPC317203
Remote Similarity	0.6	NPC525304
Remote Similarity	0.5833	NPC81015
Remote Similarity	0.5833	NPC324882
Remote Similarity	0.5789	NPC611712
Remote Similarity	0.5769	NPC158675
Remote Similarity	0.5769	NPC23296
Remote Similarity	0.5769	NPC246929
Remote Similarity	0.5769	NPC249285
Remote Similarity	0.5769	NPC207526
Remote Similarity	0.5769	NPC524329
Remote Similarity	0.5769	NPC540552
Remote Similarity	0.5769	NPC551906
Remote Similarity	0.5769	NPC558311
Remote Similarity	0.5769	NPC559787
Remote Similarity	0.5769	NPC568536
Remote Similarity	0.5769	NPC604910
Remote Similarity	0.5769	NPC591748
Remote Similarity	0.5714	NPC164469
Remote Similarity	0.5714	NPC137877
Remote Similarity	0.55	NPC18224
Remote Similarity	0.55	NPC250870
Remote Similarity	0.55	NPC490959
Remote Similarity	0.55	NPC191084
Remote Similarity	0.55	NPC125575
Remote Similarity	0.55	NPC605647
Remote Similarity	0.55	NPC609162
Remote Similarity	0.5455	NPC324626
Remote Similarity	0.5455	NPC317180
Remote Similarity	0.5417	NPC38891
Remote Similarity	0.5417	NPC242655
Remote Similarity	0.5417	NPC322276
Remote Similarity	0.5417	NPC320239
Remote Similarity	0.5417	NPC608105
Remote Similarity	0.5417	NPC610224
Remote Similarity	0.5417	NPC610267
Remote Similarity	0.5238	NPC93479
Remote Similarity	0.5238	NPC174368
Remote Similarity	0.5238	NPC86083
Remote Similarity	0.5238	NPC323874
Remote Similarity	0.5238	NPC265368
Remote Similarity	0.5238	NPC249126
Remote Similarity	0.5238	NPC600824
Remote Similarity	0.5217	NPC216706
Remote Similarity	0.5217	NPC316685
Remote Similarity	0.5217	NPC491817
Remote Similarity	0.52	NPC322560
Remote Similarity	0.52	NPC329199

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