NPASS drugs

Drug Information

Drug ID:	NPD9090
Drug Name:	Maltol
Molecular Formula:	C6H6O3
Canonical SMILES:	O=c1ccoc(c1O)C
Standard InCHI:	InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Standard InCHIKey:	XPCTZQVDEJYUGT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9090

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	72
0.1-0.2	4615
0.2-0.3	17461
0.3-0.4	7178
0.4-0.5	1298
0.5-0.6	230
0.6-0.7	29
0.7-0.8	5
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
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	NPC158853
High Similarity	0.881	NPC2741
Intermediate Similarity	0.7843	NPC116366
Intermediate Similarity	0.766	NPC106547
Intermediate Similarity	0.766	NPC75134
Intermediate Similarity	0.75	NPC110396
Intermediate Similarity	0.7037	NPC135537
Remote Similarity	0.6923	NPC107703
Remote Similarity	0.6923	NPC220191
Remote Similarity	0.6792	NPC22329

Showing 1 to 10 of 89 entries

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	126.03
ALogP	-0.6804
MLogP	1.79
XLogP	0.907
HDA	3
HBD	1
Rotatable Bonds	2
TPSA	46.53
RO5 Violation	0