NPASS drugs

Drug Information

Drug ID:	NPD873
Drug Name:	Memantine
Molecular Formula:	C12H21N
Canonical SMILES:	CC12CC3CC(C1)(C)CC(C2)(C3)N
Standard InCHI:	InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
Standard InCHIKey:	BUGYDGFZZOZRHP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD873

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	184
0.1-0.2	16715
0.2-0.3	10525
0.3-0.4	3141
0.4-0.5	258
0.5-0.6	51
0.6-0.7	16
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	0.6792	NPC212905
Remote Similarity	0.6667	NPC53276
Remote Similarity	0.66	NPC181141
Remote Similarity	0.6557	NPC469970
Remote Similarity	0.6415	NPC472829
Remote Similarity	0.6316	NPC318036
Remote Similarity	0.6271	NPC21781
Remote Similarity	0.625	NPC271640
Remote Similarity	0.623	NPC475755
Remote Similarity	0.623	NPC474027
Remote Similarity	0.623	NPC474435
Remote Similarity	0.6207	NPC173815
Remote Similarity	0.6102	NPC324944
Remote Similarity	0.6071	NPC472828
Remote Similarity	0.6	NPC152211
Remote Similarity	0.6	NPC28755
Remote Similarity	0.597	NPC110615
Remote Similarity	0.5902	NPC317778
Remote Similarity	0.5789	NPC475272
Remote Similarity	0.5789	NPC474416
Remote Similarity	0.5758	NPC476288
Remote Similarity	0.5714	NPC89921
Remote Similarity	0.5714	NPC7777
Remote Similarity	0.5692	NPC474456
Remote Similarity	0.5672	NPC184919
Remote Similarity	0.5672	NPC138409
Remote Similarity	0.5634	NPC25110
Remote Similarity	0.5625	NPC476682

Drug Structure

External Identifiers

TTD	DAP000493; DIB003515
DrugBank	DB01043
ChEMBL	CHEMBL807
IUPHAR/BPS	4253
PharmaGKB	PA10364
KEGG Drug
PubChem CID	4054
ChEBI	64312
CAS Number	19982-08-2

Drug Properties

Molecular Weight	179.17
ALogP	1.0069
MLogP	2.67
XLogP	3.524
HDA	1
HBD	1
Rotatable Bonds	3
TPSA	26.02
RO5 Violation	0