NPASS drugs

Drug Information

Drug ID:	NPD9084
Drug Name:	7-methylxanthine
Molecular Formula:	C6H6N4O2
Canonical SMILES:	Oc1nc(O)c2c(n1)ncn2C
Standard InCHI:	InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
Standard InCHIKey:	PFWLFWPASULGAN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9084

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	6403
0.1-0.2	20322
0.2-0.3	2427
0.3-0.4	1422
0.4-0.5	133
0.5-0.6	88
0.6-0.7	70
0.7-0.8	19
0.8-0.85	1
0.85-0.9	1
0.9-0.95	2
0.95-1	2

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	NPC248007
High Similarity	0.9737	NPC139776
High Similarity	0.9098	NPC287876
High Similarity	0.9016	NPC14330
High Similarity	0.8525	NPC5707
Intermediate Similarity	0.8103	NPC476564
Intermediate Similarity	0.7902	NPC52238
Intermediate Similarity	0.7847	NPC54320
Intermediate Similarity	0.7847	NPC311197
Intermediate Similarity	0.7847	NPC313754
Intermediate Similarity	0.7845	NPC174114
Intermediate Similarity	0.7845	NPC87981
Intermediate Similarity	0.7623	NPC312187
Intermediate Similarity	0.7623	NPC4837
Intermediate Similarity	0.7483	NPC261595
Intermediate Similarity	0.7434	NPC324033
Intermediate Similarity	0.7434	NPC321458
Intermediate Similarity	0.7295	NPC119133
Intermediate Similarity	0.7261	NPC164845
Intermediate Similarity	0.7213	NPC18335
Intermediate Similarity	0.7163	NPC317821
Intermediate Similarity	0.7132	NPC104011
Intermediate Similarity	0.7132	NPC246193
Intermediate Similarity	0.7131	NPC10466
Intermediate Similarity	0.7029	NPC57279
Remote Similarity	0.6972	NPC129756
Remote Similarity	0.6918	NPC189068
Remote Similarity	0.6918	NPC164665
Remote Similarity	0.6901	NPC33996
Remote Similarity	0.6885	NPC293163
Remote Similarity	0.6871	NPC219313
Remote Similarity	0.6871	NPC309832
Remote Similarity	0.6855	NPC59314
Remote Similarity	0.6849	NPC156461
Remote Similarity	0.6849	NPC107374
Remote Similarity	0.6849	NPC21448
Remote Similarity	0.6846	NPC150853
Remote Similarity	0.6828	NPC229974
Remote Similarity	0.6822	NPC41958
Remote Similarity	0.6806	NPC209525
Remote Similarity	0.6806	NPC161659
Remote Similarity	0.6779	NPC136349
Remote Similarity	0.6774	NPC476561
Remote Similarity	0.6757	NPC269827
Remote Similarity	0.6746	NPC163105
Remote Similarity	0.6712	NPC314152
Remote Similarity	0.664	NPC75844
Remote Similarity	0.6617	NPC189314
Remote Similarity	0.6617	NPC68938
Remote Similarity	0.6579	NPC185991
Remote Similarity	0.6579	NPC85689
Remote Similarity	0.6579	NPC211025
Remote Similarity	0.6536	NPC321814
Remote Similarity	0.6536	NPC207633
Remote Similarity	0.6536	NPC472816
Remote Similarity	0.6536	NPC328479
Remote Similarity	0.6519	NPC327579
Remote Similarity	0.6512	NPC27699
Remote Similarity	0.6494	NPC130586
Remote Similarity	0.6494	NPC212551
Remote Similarity	0.6494	NPC164952
Remote Similarity	0.6494	NPC302778
Remote Similarity	0.6493	NPC240084
Remote Similarity	0.649	NPC121222
Remote Similarity	0.6474	NPC239737
Remote Similarity	0.6458	NPC321929
Remote Similarity	0.6452	NPC320256
Remote Similarity	0.6452	NPC174802
Remote Similarity	0.6433	NPC195140
Remote Similarity	0.6412	NPC47936
Remote Similarity	0.6412	NPC329046
Remote Similarity	0.641	NPC224076
Remote Similarity	0.6406	NPC476099
Remote Similarity	0.6406	NPC476562
Remote Similarity	0.6391	NPC313547
Remote Similarity	0.6369	NPC93365
Remote Similarity	0.6369	NPC316618
Remote Similarity	0.6369	NPC226245
Remote Similarity	0.6364	NPC161224
Remote Similarity	0.6331	NPC109322
Remote Similarity	0.6316	NPC256849
Remote Similarity	0.6316	NPC303899
Remote Similarity	0.6286	NPC180493
Remote Similarity	0.626	NPC75131
Remote Similarity	0.6196	NPC325906
Remote Similarity	0.6173	NPC323091
Remote Similarity	0.6139	NPC472834
Remote Similarity	0.6135	NPC324484
Remote Similarity	0.6078	NPC89139
Remote Similarity	0.6067	NPC296437
Remote Similarity	0.6058	NPC248627
Remote Similarity	0.6036	NPC189261
Remote Similarity	0.6026	NPC470266
Remote Similarity	0.6024	NPC290959
Remote Similarity	0.6014	NPC278549
Remote Similarity	0.5985	NPC63433
Remote Similarity	0.5985	NPC148385
Remote Similarity	0.5973	NPC320818
Remote Similarity	0.5948	NPC476528
Remote Similarity	0.5948	NPC476433
Remote Similarity	0.5929	NPC252603
Remote Similarity	0.5909	NPC476013
Remote Similarity	0.5909	NPC476522
Remote Similarity	0.5909	NPC474986
Remote Similarity	0.5909	NPC476520
Remote Similarity	0.5909	NPC217656
Remote Similarity	0.5906	NPC262926
Remote Similarity	0.5897	NPC476408
Remote Similarity	0.5882	NPC326529
Remote Similarity	0.5871	NPC476521
Remote Similarity	0.5867	NPC61198
Remote Similarity	0.5857	NPC158847
Remote Similarity	0.5854	NPC321393
Remote Similarity	0.5848	NPC324198
Remote Similarity	0.5848	NPC319100
Remote Similarity	0.5833	NPC326082
Remote Similarity	0.5802	NPC472833
Remote Similarity	0.5797	NPC199790
Remote Similarity	0.5789	NPC313897
Remote Similarity	0.5772	NPC324009
Remote Similarity	0.5759	NPC244700
Remote Similarity	0.5739	NPC24589
Remote Similarity	0.5733	NPC319221
Remote Similarity	0.5697	NPC472832
Remote Similarity	0.5697	NPC18308
Remote Similarity	0.5686	NPC30326
Remote Similarity	0.5677	NPC186619
Remote Similarity	0.5669	NPC274384
Remote Similarity	0.5669	NPC89147
Remote Similarity	0.5642	NPC313514
Remote Similarity	0.5642	NPC78941
Remote Similarity	0.5642	NPC282458
Remote Similarity	0.5639	NPC273327
Remote Similarity	0.5605	NPC251233
Remote Similarity	0.5605	NPC318590
Remote Similarity	0.5605	NPC211820

Drug Structure

External Identifiers

TTD	DIB005262
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	166.05
ALogP	-0.8051
MLogP	1.46
XLogP	-0.826
HDA	4
HBD	2
Rotatable Bonds	3
TPSA	84.06
RO5 Violation	0