NPASS drugs

Drug Information

Drug ID:	NPD8621
Drug Name:	Creatine
Molecular Formula:	C4H9N3O2
Canonical SMILES:	OC(=O)CN(C(=N)N)C
Standard InCHI:	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
Standard InCHIKey:	CVSVTCORWBXHQV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8621

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	5676
0.1-0.2	21329
0.2-0.3	2962
0.3-0.4	663
0.4-0.5	181
0.5-0.6	62
0.6-0.7	15
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
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	NPC195448
High Similarity	0.8636	NPC40511
Remote Similarity	0.6905	NPC59650
Remote Similarity	0.6875	NPC27836
Remote Similarity	0.6818	NPC134570
Remote Similarity	0.6667	NPC245768
Remote Similarity	0.6522	NPC216443
Remote Similarity	0.6522	NPC69179
Remote Similarity	0.6429	NPC10915
Remote Similarity	0.64	NPC198301
Remote Similarity	0.6333	NPC322206
Remote Similarity	0.6182	NPC202525
Remote Similarity	0.6154	NPC133183
Remote Similarity	0.6129	NPC226453
Remote Similarity	0.6129	NPC103130
Remote Similarity	0.6032	NPC278881
Remote Similarity	0.6	NPC260324
Remote Similarity	0.5938	NPC325534
Remote Similarity	0.5938	NPC327985
Remote Similarity	0.5938	NPC193559
Remote Similarity	0.5849	NPC297220
Remote Similarity	0.5849	NPC141953
Remote Similarity	0.5849	NPC153556
Remote Similarity	0.5814	NPC126681
Remote Similarity	0.5806	NPC118429
Remote Similarity	0.5758	NPC81647
Remote Similarity	0.5741	NPC314598
Remote Similarity	0.5741	NPC182969
Remote Similarity	0.5714	NPC204607
Remote Similarity	0.5625	NPC1591
Remote Similarity	0.56	NPC327250

Drug Structure

External Identifiers

TTD	DIB014044
DrugBank	DB00148
ChEMBL	CHEMBL283800
IUPHAR/BPS
PharmaGKB	PA164778930
KEGG Drug
PubChem CID	586
ChEBI	57947
CAS Number	57-00-1

Drug Properties

Molecular Weight	131.07
ALogP	-0.8088
MLogP	1.35
XLogP	-2.404
HDA	5
HBD	3
Rotatable Bonds	6
TPSA	90.41
RO5 Violation	0