NPASS drugs

Drug Information

Drug ID:	NPD2181
Drug Name:
Molecular Formula:	C16H22O2
Canonical SMILES:	CCCCCCCCC1OC(=O)c2c1cccc2
Standard InCHI:	InChI=1S/C16H22O2/c1-2-3-4-5-6-7-12-15-13-10-8-9-11-14(13)16(17)18-15/h8-11,15H,2-7,12H2,1H3
Standard InCHIKey:	MYGRPRSFUHJZPY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2181

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	161
0.1-0.2	807
0.2-0.3	1575
0.3-0.4	4233
0.4-0.5	8343
0.5-0.6	9473
0.6-0.7	5360
0.7-0.8	838
0.8-0.85	42
0.85-0.9	36
0.9-0.95	19
0.95-1	3

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	0.9804	NPC265407
High Similarity	0.9804	NPC83628
High Similarity	0.9714	NPC307651
High Similarity	0.9314	NPC89886
High Similarity	0.9238	NPC10251
High Similarity	0.9238	NPC17417
High Similarity	0.9231	NPC37622
High Similarity	0.9231	NPC30594
High Similarity	0.9159	NPC270699
High Similarity	0.9159	NPC82899

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB016813
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	192287
ChEBI
CAS Number

Drug Properties

Molecular Weight	246.16
ALogP	-2.1062
MLogP	3
XLogP	6.487
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	26.3
RO5 Violation	1