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

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
Remote Similarity	0.6744	NPC304788
Remote Similarity	0.6731	NPC313553
Remote Similarity	0.6667	NPC46565
Remote Similarity	0.6667	NPC137396
Remote Similarity	0.6667	NPC229046
Remote Similarity	0.6545	NPC474805
Remote Similarity	0.6545	NPC168521
Remote Similarity	0.6491	NPC51846
Remote Similarity	0.6429	NPC129710
Remote Similarity	0.6349	NPC475555
Remote Similarity	0.6349	NPC475675
Remote Similarity	0.6316	NPC317548
Remote Similarity	0.6296	NPC275316
Remote Similarity	0.625	NPC251429
Remote Similarity	0.6167	NPC302564
Remote Similarity	0.614	NPC317796
Remote Similarity	0.6087	NPC72258
Remote Similarity	0.6061	NPC262673
Remote Similarity	0.6061	NPC94488
Remote Similarity	0.6034	NPC297280
Remote Similarity	0.6	NPC320421
Remote Similarity	0.6	NPC243272
Remote Similarity	0.6	NPC197356
Remote Similarity	0.6	NPC139056
Remote Similarity	0.6	NPC281195
Remote Similarity	0.6	NPC63121
Remote Similarity	0.597	NPC291062
Remote Similarity	0.597	NPC94743
Remote Similarity	0.5957	NPC75204
Remote Similarity	0.5938	NPC7940
Remote Similarity	0.5932	NPC150717
Remote Similarity	0.5932	NPC230296
Remote Similarity	0.5909	NPC146376
Remote Similarity	0.5909	NPC263382
Remote Similarity	0.5909	NPC125578
Remote Similarity	0.5902	NPC473494
Remote Similarity	0.5862	NPC300121
Remote Similarity	0.5849	NPC474202
Remote Similarity	0.5849	NPC474362
Remote Similarity	0.5833	NPC299369
Remote Similarity	0.5833	NPC224103
Remote Similarity	0.5833	NPC200831
Remote Similarity	0.5833	NPC8416
Remote Similarity	0.5833	NPC279300
Remote Similarity	0.5833	NPC71755
Remote Similarity	0.5818	NPC477778
Remote Similarity	0.5806	NPC130953
Remote Similarity	0.58	NPC111474
Remote Similarity	0.58	NPC8270
Remote Similarity	0.5781	NPC475618
Remote Similarity	0.5758	NPC122627
Remote Similarity	0.5745	NPC269641
Remote Similarity	0.5714	NPC130923
Remote Similarity	0.5714	NPC94980
Remote Similarity	0.5714	NPC288381
Remote Similarity	0.5714	NPC226511
Remote Similarity	0.5714	NPC225974
Remote Similarity	0.5714	NPC264178
Remote Similarity	0.5714	NPC263732
Remote Similarity	0.5714	NPC20934
Remote Similarity	0.5692	NPC96414
Remote Similarity	0.5692	NPC273600
Remote Similarity	0.5686	NPC221250
Remote Similarity	0.5667	NPC221763
Remote Similarity	0.5652	NPC266979
Remote Similarity	0.5645	NPC86789
Remote Similarity	0.5636	NPC324812
Remote Similarity	0.5625	NPC477830
Remote Similarity	0.5625	NPC57463
Remote Similarity	0.5625	NPC53109
Remote Similarity	0.5625	NPC2328
Remote Similarity	0.5625	NPC151728
Remote Similarity	0.5625	NPC143168
Remote Similarity	0.5606	NPC470033
Remote Similarity	0.5606	NPC201356
Remote Similarity	0.5606	NPC16119
Remote Similarity	0.56	NPC33761
Remote Similarity	0.56	NPC200147
Remote Similarity	0.56	NPC217923

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