NPASS drugs

Drug Information

Drug ID:	NPD8836
Drug Name:	Adenine
Molecular Formula:	C5H5N5
Canonical SMILES:	Nc1nc[nH]c2c1ncn2
Standard InCHI:	InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
Standard InCHIKey:	GFFGJBXGBJISGV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD8836

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	23592
0.1-0.2	4300
0.2-0.3	1639
0.3-0.4	1044
0.4-0.5	135
0.5-0.6	88
0.6-0.7	69
0.7-0.8	11
0.8-0.85	5
0.85-0.9	2
0.9-0.95	4
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	NPC18335
High Similarity	0.9314	NPC312187
High Similarity	0.9314	NPC4837
High Similarity	0.9091	NPC87981
High Similarity	0.9091	NPC174114
High Similarity	0.8972	NPC189314
High Similarity	0.8972	NPC68938
Intermediate Similarity	0.8286	NPC476564
Intermediate Similarity	0.8136	NPC14330
Intermediate Similarity	0.8113	NPC476099
Intermediate Similarity	0.8067	NPC287876
Intermediate Similarity	0.8067	NPC246193
Intermediate Similarity	0.7934	NPC57279
Intermediate Similarity	0.7767	NPC51000
Intermediate Similarity	0.748	NPC104011
Intermediate Similarity	0.7333	NPC5707
Intermediate Similarity	0.7328	NPC148385
Intermediate Similarity	0.7297	NPC476562
Intermediate Similarity	0.7248	NPC293163
Intermediate Similarity	0.7213	NPC248007
Intermediate Similarity	0.7207	NPC59314
Intermediate Similarity	0.7117	NPC476561
Intermediate Similarity	0.7083	NPC252603
Remote Similarity	0.6967	NPC139776
Remote Similarity	0.6917	NPC278549
Remote Similarity	0.6881	NPC9639
Remote Similarity	0.6818	NPC33996
Remote Similarity	0.6767	NPC296437
Remote Similarity	0.6767	NPC129756
Remote Similarity	0.6723	NPC41958
Remote Similarity	0.6716	NPC161659
Remote Similarity	0.6716	NPC317821
Remote Similarity	0.6716	NPC209525
Remote Similarity	0.6716	NPC470266
Remote Similarity	0.6691	NPC217656
Remote Similarity	0.6618	NPC476528
Remote Similarity	0.6618	NPC229974
Remote Similarity	0.6618	NPC314152
Remote Similarity	0.6618	NPC476433
Remote Similarity	0.6609	NPC111132
Remote Similarity	0.6569	NPC476522
Remote Similarity	0.6569	NPC476013
Remote Similarity	0.6569	NPC474986
Remote Similarity	0.6569	NPC476520
Remote Similarity	0.6529	NPC313547
Remote Similarity	0.6522	NPC107374
Remote Similarity	0.6522	NPC476521
Remote Similarity	0.6522	NPC156461
Remote Similarity	0.6522	NPC21448
Remote Similarity	0.65	NPC244700
Remote Similarity	0.6496	NPC155498
Remote Similarity	0.6475	NPC189068
Remote Similarity	0.6475	NPC164665
Remote Similarity	0.6452	NPC158847
Remote Similarity	0.6429	NPC309832
Remote Similarity	0.6429	NPC476408
Remote Similarity	0.6429	NPC269827
Remote Similarity	0.6429	NPC219313
Remote Similarity	0.6393	NPC199790
Remote Similarity	0.6383	NPC121222
Remote Similarity	0.6338	NPC136349
Remote Similarity	0.6319	NPC328479
Remote Similarity	0.6316	NPC320256
Remote Similarity	0.6311	NPC256849
Remote Similarity	0.6294	NPC150853
Remote Similarity	0.6286	NPC89139
Remote Similarity	0.626	NPC327613
Remote Similarity	0.6259	NPC239737
Remote Similarity	0.625	NPC211025
Remote Similarity	0.625	NPC85689
Remote Similarity	0.625	NPC185991
Remote Similarity	0.625	NPC161224
Remote Similarity	0.6241	NPC197068
Remote Similarity	0.6216	NPC195140
Remote Similarity	0.6207	NPC321814
Remote Similarity	0.6207	NPC472816
Remote Similarity	0.6164	NPC212551
Remote Similarity	0.6164	NPC164952
Remote Similarity	0.6164	NPC302778
Remote Similarity	0.6164	NPC130586
Remote Similarity	0.6154	NPC313897
Remote Similarity	0.6148	NPC47936
Remote Similarity	0.6122	NPC472834
Remote Similarity	0.6122	NPC174802
Remote Similarity	0.6081	NPC224076
Remote Similarity	0.6081	NPC472833
Remote Similarity	0.604	NPC316618
Remote Similarity	0.604	NPC226245
Remote Similarity	0.604	NPC93365
Remote Similarity	0.6036	NPC326364
Remote Similarity	0.6017	NPC187191
Remote Similarity	0.6017	NPC326248
Remote Similarity	0.5986	NPC207633
Remote Similarity	0.5985	NPC321929
Remote Similarity	0.596	NPC18308
Remote Similarity	0.596	NPC472832
Remote Similarity	0.595	NPC119133
Remote Similarity	0.592	NPC303899
Remote Similarity	0.5909	NPC324484
Remote Similarity	0.5891	NPC327579
Remote Similarity	0.5871	NPC325906
Remote Similarity	0.5867	NPC52238
Remote Similarity	0.5854	NPC75131
Remote Similarity	0.5844	NPC323091
Remote Similarity	0.5833	NPC109322
Remote Similarity	0.5828	NPC313754
Remote Similarity	0.5828	NPC54320
Remote Similarity	0.5828	NPC311197
Remote Similarity	0.5796	NPC290959
Remote Similarity	0.5789	NPC180493
Remote Similarity	0.5783	NPC313514
Remote Similarity	0.5702	NPC273327
Remote Similarity	0.5696	NPC326082
Remote Similarity	0.5678	NPC476128
Remote Similarity	0.5656	NPC10466
Remote Similarity	0.5648	NPC237936
Remote Similarity	0.5603	NPC320818

Drug Structure

External Identifiers

TTD	DAP000982
DrugBank	DB00173
ChEMBL	CHEMBL226345
IUPHAR/BPS
PharmaGKB	PA448048
KEGG Drug	D00034
PubChem CID	190
ChEBI	16708
CAS Number	73-24-5

Drug Properties

Molecular Weight	135.05
ALogP	-1.1703
MLogP	1.46
XLogP	-0.664
HDA	5
HBD	2
Rotatable Bonds	1
TPSA	80.48
RO5 Violation	0