NPASS drugs

Drug Information

Drug ID:	NPD405
Drug Name:
Molecular Formula:	C10H6O3
Canonical SMILES:	O=C1C=CC(=O)c2c1c(O)ccc2
Standard InCHI:	InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
Standard InCHIKey:	KQPYUDDGWXQXHS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD405

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	249
0.1-0.2	1355
0.2-0.3	2787
0.3-0.4	7561
0.4-0.5	5985
0.5-0.6	5365
0.6-0.7	5808
0.7-0.8	1534
0.8-0.85	167
0.85-0.9	61
0.9-0.95	14
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	NPC108288
High Similarity	0.9643	NPC206778
High Similarity	0.9643	NPC285829
High Similarity	0.9554	NPC232178
High Similarity	0.9391	NPC307174
High Similarity	0.9231	NPC310540
High Similarity	0.9224	NPC300274
High Similarity	0.9145	NPC375356
High Similarity	0.913	NPC216297
High Similarity	0.913	NPC7151

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DCL000443
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3806
ChEBI
CAS Number

Drug Properties

Molecular Weight	174.03
ALogP	-0.7335
MLogP	2.23
XLogP	0.575
HDA	2
HBD	1
Rotatable Bonds	1
TPSA	54.37
RO5 Violation	0