NPASS drugs

Drug Information

Drug ID:	NPD8800
Drug Name:	Betaine
Molecular Formula:	C5H11NO2
Canonical SMILES:	OC(=O)C[N+](C)(C)C
Standard InCHI:	InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
Standard InCHIKey:	KWIUHFFTVRNATP-UHFFFAOYSA-O
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8800

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	3726
0.1-0.2	21887
0.2-0.3	4053
0.3-0.4	849
0.4-0.5	255
0.5-0.6	93
0.6-0.7	20
0.7-0.8	5
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9355	NPC59650
Intermediate Similarity	0.8	NPC134570
Intermediate Similarity	0.7568	NPC216443
Intermediate Similarity	0.7429	NPC260324
Intermediate Similarity	0.7381	NPC195448
Intermediate Similarity	0.7317	NPC198301
Intermediate Similarity	0.7297	NPC1591
Remote Similarity	0.6857	NPC325909
Remote Similarity	0.6765	NPC126681
Remote Similarity	0.6765	NPC136014
Remote Similarity	0.675	NPC274550
Remote Similarity	0.675	NPC327250
Remote Similarity	0.6667	NPC69179
Remote Similarity	0.6571	NPC326044
Remote Similarity	0.641	NPC229838
Remote Similarity	0.619	NPC168375
Remote Similarity	0.619	NPC121517
Remote Similarity	0.619	NPC326992
Remote Similarity	0.619	NPC53449
Remote Similarity	0.6136	NPC40511
Remote Similarity	0.6042	NPC198398
Remote Similarity	0.6042	NPC27359
Remote Similarity	0.6042	NPC295832
Remote Similarity	0.6	NPC9294
Remote Similarity	0.6	NPC272614
Remote Similarity	0.6	NPC116709
Remote Similarity	0.6	NPC21290
Remote Similarity	0.5909	NPC291186
Remote Similarity	0.5909	NPC167986
Remote Similarity	0.5882	NPC166294
Remote Similarity	0.587	NPC297220
Remote Similarity	0.587	NPC248970
Remote Similarity	0.587	NPC306238
Remote Similarity	0.58	NPC333075
Remote Similarity	0.58	NPC274499
Remote Similarity	0.58	NPC8488
Remote Similarity	0.5778	NPC325097
Remote Similarity	0.5778	NPC126925
Remote Similarity	0.5778	NPC132307
Remote Similarity	0.5652	NPC118459
Remote Similarity	0.5652	NPC327698
Remote Similarity	0.5625	NPC227850
Remote Similarity	0.56	NPC200550
Remote Similarity	0.56	NPC155156

Drug Structure

External Identifiers

TTD	DNAP001406
DrugBank	DB04455
ChEMBL	CHEMBL95889
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11545
ChEBI	41139
CAS Number

Drug Properties

Molecular Weight	118.09
ALogP	-1.5786
MLogP	1.68
XLogP	-0.746
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	37.3
RO5 Violation	0