NPASS drugs

Drug Information

Drug ID:	NPD9091
Drug Name:	gallium maltolate
Molecular Formula:	C6H6O3
Canonical SMILES:	O=c1ccoc(c1[O-])C
Standard InCHI:	InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/p-1
Standard InCHIKey:	XPCTZQVDEJYUGT-UHFFFAOYSA-M
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9091

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	68
0.1-0.2	6561
0.2-0.3	17953
0.3-0.4	5260
0.4-0.5	837
0.5-0.6	175
0.6-0.7	27
0.7-0.8	5
0.8-0.85	3
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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	0.9286	NPC158853
Intermediate Similarity	0.8182	NPC106547
Intermediate Similarity	0.8095	NPC2741
Intermediate Similarity	0.8	NPC110396
Intermediate Similarity	0.7347	NPC220191
Intermediate Similarity	0.7255	NPC116366
Intermediate Similarity	0.725	NPC304788
Intermediate Similarity	0.72	NPC22329
Intermediate Similarity	0.7021	NPC75134
Remote Similarity	0.6923	NPC474805

Showing 1 to 10 of 90 entries

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Drug Structure

External Identifiers

TTD	DIB012725
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	125.02
ALogP	-1.3582
MLogP	1.79
XLogP	0.907
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	49.36
RO5 Violation	0