NPASS drugs

Drug Information

Drug ID:	NPD9106
Drug Name:	Gaboxadol
Molecular Formula:	C6H8N2O2
Canonical SMILES:	Oc1noc2c1CCNC2
Standard InCHI:	InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
Standard InCHIKey:	ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9106

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	169
0.1-0.2	4705
0.2-0.3	17353
0.3-0.4	7486
0.4-0.5	1169
0.5-0.6	6
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Remote Similarity	0.6621	NPC314788
Remote Similarity	0.6049	NPC264400

Drug Structure

External Identifiers

TTD	DAP001385
DrugBank	DB06554
ChEMBL	CHEMBL312443
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04282
PubChem CID	3448
ChEBI	34373
CAS Number	64603-91-4

Drug Properties

Molecular Weight	140.06
ALogP	-0.756
MLogP	1.68
XLogP	-0.365
HDA	1
HBD	2
Rotatable Bonds	1
TPSA	58.29
RO5 Violation	0