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

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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

Showing 1 to 10 of 44 entries

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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