NPASS drugs

Drug Information

Drug ID:	NPD1669
Drug Name:	Agomelatine
Molecular Formula:	C15H17NO2
Canonical SMILES:	COc1ccc2c(c1)c(ccc2)CCN=C(O)C
Standard InCHI:	InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
Standard InCHIKey:	YJYPHIXNFHFHND-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1669

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	119
0.1-0.2	1103
0.2-0.3	3078
0.3-0.4	9172
0.4-0.5	3383
0.5-0.6	7942
0.6-0.7	5259
0.7-0.8	792
0.8-0.85	37
0.85-0.9	5
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.878	NPC471314
High Similarity	0.878	NPC471315
High Similarity	0.8651	NPC301713
High Similarity	0.8607	NPC43275
High Similarity	0.8537	NPC263835
Intermediate Similarity	0.8438	NPC251571
Intermediate Similarity	0.8413	NPC211218
Intermediate Similarity	0.8387	NPC289330
Intermediate Similarity	0.8387	NPC17388
Intermediate Similarity	0.8387	NPC160120

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD	DCL000335
DrugBank	DB06594
ChEMBL	CHEMBL10878
IUPHAR/BPS	198
PharmaGKB	PA165958363
KEGG Drug	D02578
PubChem CID	82148
ChEBI	134990
CAS Number	138112-76-2

Drug Properties

Molecular Weight	243.13
ALogP	-0.0805
MLogP	2.78
XLogP	4.193
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	41.82
RO5 Violation	0