NPASS drugs

Drug Information

Drug ID:	NPD554
Drug Name:
Molecular Formula:	C11H15NO2
Canonical SMILES:	CNC(Cc1ccc2c(c1)OCO2)C
Standard InCHI:	InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
Standard InCHIKey:	SHXWCVYOXRDMCX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD554

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	139
0.1-0.2	1114
0.2-0.3	6366
0.3-0.4	7032
0.4-0.5	5254
0.5-0.6	7955
0.6-0.7	2478
0.7-0.8	517
0.8-0.85	32
0.85-0.9	2
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	0.912	NPC298486
High Similarity	0.879	NPC120075
High Similarity	0.8594	NPC211992
Intermediate Similarity	0.8496	NPC262641
Intermediate Similarity	0.8467	NPC253429
Intermediate Similarity	0.8394	NPC7018
Intermediate Similarity	0.8346	NPC291847
Intermediate Similarity	0.8321	NPC140359
Intermediate Similarity	0.8321	NPC13020
Intermediate Similarity	0.8309	NPC160692

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNC008888
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	1615
ChEBI
CAS Number

Drug Properties

Molecular Weight	193.11
ALogP	-0.5575
MLogP	2.34
XLogP	1.956
HDA	1
HBD	1
Rotatable Bonds	5
TPSA	30.49
RO5 Violation	0