NPASS drugs

Drug Information

Drug ID:	NPD8799
Drug Name:	Glycine betaine
Molecular Formula:	C5H11NO2
Canonical SMILES:	[O-]C(=O)C[N+](C)(C)C
Standard InCHI:	InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
Standard InCHIKey:	KWIUHFFTVRNATP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD8799

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	7079
0.1-0.2	19985
0.2-0.3	2835
0.3-0.4	691
0.4-0.5	230
0.5-0.6	51
0.6-0.7	15
0.7-0.8	3
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	NPC59650
Intermediate Similarity	0.7714	NPC1591
Intermediate Similarity	0.7429	NPC134570
Intermediate Similarity	0.7027	NPC216443
Remote Similarity	0.697	NPC326044
Remote Similarity	0.6905	NPC195448
Remote Similarity	0.6857	NPC260324
Remote Similarity	0.6829	NPC198301
Remote Similarity	0.6757	NPC229838
Remote Similarity	0.6286	NPC325909
Remote Similarity	0.625	NPC166294
Remote Similarity	0.625	NPC274550
Remote Similarity	0.625	NPC327250
Remote Similarity	0.6176	NPC136014
Remote Similarity	0.6176	NPC126681
Remote Similarity	0.6154	NPC69179
Remote Similarity	0.6042	NPC333075
Remote Similarity	0.6042	NPC274499
Remote Similarity	0.6042	NPC8488
Remote Similarity	0.5714	NPC326992
Remote Similarity	0.5714	NPC168375
Remote Similarity	0.5714	NPC121517
Remote Similarity	0.5714	NPC53449
Remote Similarity	0.5682	NPC40511
Remote Similarity	0.5625	NPC295832
Remote Similarity	0.5625	NPC198398
Remote Similarity	0.5625	NPC27359

Drug Structure

External Identifiers

TTD	DIB003637
DrugBank	DB06756
ChEMBL	CHEMBL1182
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07523
PubChem CID	247
ChEBI	17750
CAS Number	107-43-7

Drug Properties

Molecular Weight	117.08
ALogP	-2.2564
MLogP	1.68
XLogP	-1.227
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	40.13
RO5 Violation	0