NPASS drugs

Drug Information

Drug ID:	NPD675
Drug Name:	ruthenium-based complexes (cancer), MMI
Molecular Formula:	C12H10
Canonical SMILES:	c1ccc(cc1)c1ccccc1
Standard InCHI:	InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
Standard InCHIKey:	ZUOUZKKEUPVFJK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD675

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	566
0.1-0.2	2216
0.2-0.3	8262
0.3-0.4	11955
0.4-0.5	6313
0.5-0.6	1163
0.6-0.7	271
0.7-0.8	75
0.8-0.85	18
0.85-0.9	35
0.9-0.95	12
0.95-1	4

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	1.0	NPC113670
High Similarity	0.9661	NPC246588
High Similarity	0.9516	NPC267443
High Similarity	0.9508	NPC291066
High Similarity	0.9322	NPC114327
High Similarity	0.9322	NPC36357
High Similarity	0.9219	NPC473206
High Similarity	0.9219	NPC213570
High Similarity	0.9219	NPC139416
High Similarity	0.9219	NPC246822

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB014093
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	154.08
ALogP	0
MLogP	2.78
XLogP	7.292
HDA	0
HBD	0
Rotatable Bonds	1
TPSA	0
RO5 Violation	1