NPASS drugs

Drug Information

Drug ID:	NPD688
Drug Name:
Molecular Formula:	C12H10O2
Canonical SMILES:	OC(=O)Cc1cccc2c1cccc2
Standard InCHI:	InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)
Standard InCHIKey:	PRPINYUDVPFIRX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD688

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	138
0.1-0.2	853
0.2-0.3	1864
0.3-0.4	5834
0.4-0.5	11154
0.5-0.6	8964
0.6-0.7	1783
0.7-0.8	266
0.8-0.85	25
0.85-0.9	7
0.9-0.95	1
0.95-1	1

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	NPC172925
High Similarity	0.9101	NPC329064
High Similarity	0.88	NPC318327
High Similarity	0.8778	NPC322387
High Similarity	0.875	NPC285773
High Similarity	0.8673	NPC255676
High Similarity	0.8673	NPC329556
High Similarity	0.8544	NPC66208
High Similarity	0.85	NPC134120
Intermediate Similarity	0.8495	NPC70940

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB002094
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6862
ChEBI
CAS Number

Drug Properties

Molecular Weight	186.07
ALogP	-0.205
MLogP	2.56
XLogP	4.956
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0