NPASS drugs

Drug Information

Drug ID:	NPD281
Drug Name:	Proxyphylline
Molecular Formula:	C10H14N4O3
Canonical SMILES:	CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
Standard InCHI:	InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
Standard InCHIKey:	KYHQZNGJUGFTGR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD281

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	435
0.1-0.2	24628
0.2-0.3	3461
0.3-0.4	1962
0.4-0.5	221
0.5-0.6	101
0.6-0.7	63
0.7-0.8	11
0.8-0.85	4
0.85-0.9	2
0.9-0.95	1
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	0.9826	NPC109322
High Similarity	0.9244	NPC180493
High Similarity	0.8957	NPC256849
High Similarity	0.8793	NPC303899
Intermediate Similarity	0.8462	NPC47936
Intermediate Similarity	0.8211	NPC252603
Intermediate Similarity	0.8136	NPC75131
Intermediate Similarity	0.8014	NPC321052
Intermediate Similarity	0.7984	NPC158847
Intermediate Similarity	0.7886	NPC148385
Intermediate Similarity	0.776	NPC278549
Intermediate Similarity	0.7609	NPC226184
Intermediate Similarity	0.7609	NPC167285
Intermediate Similarity	0.7609	NPC76544
Intermediate Similarity	0.7381	NPC199790
Intermediate Similarity	0.7273	NPC476561
Intermediate Similarity	0.726	NPC326694
Intermediate Similarity	0.7097	NPC119133
Intermediate Similarity	0.7016	NPC476099
Remote Similarity	0.688	NPC476562
Remote Similarity	0.68	NPC10466
Remote Similarity	0.6759	NPC317821
Remote Similarity	0.6713	NPC320818
Remote Similarity	0.669	NPC129756
Remote Similarity	0.6593	NPC327579
Remote Similarity	0.6554	NPC229974
Remote Similarity	0.6533	NPC189068
Remote Similarity	0.6515	NPC41958
Remote Similarity	0.6507	NPC33996
Remote Similarity	0.649	NPC309832
Remote Similarity	0.649	NPC219313
Remote Similarity	0.6479	NPC246193
Remote Similarity	0.6467	NPC107374
Remote Similarity	0.6467	NPC21448
Remote Similarity	0.6467	NPC156461
Remote Similarity	0.6424	NPC164665
Remote Similarity	0.6419	NPC161659
Remote Similarity	0.6419	NPC209525
Remote Similarity	0.6405	NPC136349
Remote Similarity	0.6382	NPC269827
Remote Similarity	0.6357	NPC476564
Remote Similarity	0.6343	NPC313547
Remote Similarity	0.6333	NPC314152
Remote Similarity	0.6276	NPC57279
Remote Similarity	0.6268	NPC144223
Remote Similarity	0.6258	NPC325906
Remote Similarity	0.625	NPC174114
Remote Similarity	0.625	NPC87981
Remote Similarity	0.625	NPC104011
Remote Similarity	0.6241	NPC248007
Remote Similarity	0.6218	NPC85689
Remote Similarity	0.6218	NPC211025
Remote Similarity	0.6218	NPC185991
Remote Similarity	0.6196	NPC324484
Remote Similarity	0.619	NPC262926
Remote Similarity	0.6178	NPC328479
Remote Similarity	0.6178	NPC207633
Remote Similarity	0.6178	NPC321814
Remote Similarity	0.6178	NPC472816
Remote Similarity	0.6154	NPC150853
Remote Similarity	0.6149	NPC61198
Remote Similarity	0.6139	NPC302778
Remote Similarity	0.6139	NPC164952
Remote Similarity	0.6139	NPC130586
Remote Similarity	0.6139	NPC212551
Remote Similarity	0.6129	NPC121222
Remote Similarity	0.6125	NPC239737
Remote Similarity	0.6101	NPC174802
Remote Similarity	0.6087	NPC195140
Remote Similarity	0.6084	NPC290959
Remote Similarity	0.6062	NPC52238
Remote Similarity	0.6062	NPC224076
Remote Similarity	0.6028	NPC139776
Remote Similarity	0.6025	NPC311197
Remote Similarity	0.6025	NPC226245
Remote Similarity	0.6025	NPC316618
Remote Similarity	0.6025	NPC54320
Remote Similarity	0.6025	NPC313754
Remote Similarity	0.6025	NPC93365
Remote Similarity	0.6013	NPC161224
Remote Similarity	0.6	NPC312187
Remote Similarity	0.6	NPC4837
Remote Similarity	0.596	NPC30326
Remote Similarity	0.5948	NPC186619
Remote Similarity	0.5946	NPC324009
Remote Similarity	0.5935	NPC274384
Remote Similarity	0.5935	NPC89147
Remote Similarity	0.5923	NPC293163
Remote Similarity	0.5909	NPC59314
Remote Similarity	0.5909	NPC315642
Remote Similarity	0.5909	NPC74306
Remote Similarity	0.5906	NPC319221
Remote Similarity	0.5871	NPC211820
Remote Similarity	0.5871	NPC318590
Remote Similarity	0.5871	NPC251233
Remote Similarity	0.5843	NPC323091
Remote Similarity	0.5833	NPC317746
Remote Similarity	0.5833	NPC177169
Remote Similarity	0.5833	NPC273327
Remote Similarity	0.5827	NPC63433
Remote Similarity	0.5796	NPC232408
Remote Similarity	0.5796	NPC64705
Remote Similarity	0.5789	NPC470141
Remote Similarity	0.5774	NPC261595
Remote Similarity	0.5746	NPC18335
Remote Similarity	0.574	NPC321458
Remote Similarity	0.574	NPC324033
Remote Similarity	0.5724	NPC470140
Remote Similarity	0.5714	NPC470139
Remote Similarity	0.5705	NPC287876
Remote Similarity	0.5671	NPC472833
Remote Similarity	0.5638	NPC14330
Remote Similarity	0.5632	NPC189261
Remote Similarity	0.5632	NPC164845
Remote Similarity	0.5618	NPC24589
Remote Similarity	0.5613	NPC210947
Remote Similarity	0.5611	NPC78941
Remote Similarity	0.5611	NPC282458

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	238.11
ALogP	-0.9812
MLogP	1.79
XLogP	-0.874
HDA	7
HBD	1
Rotatable Bonds	6
TPSA	78.67
RO5 Violation	0