NPASS drugs

Drug Information

Drug ID:	NPD282
Drug Name:	Dyphylline
Molecular Formula:	C10H14N4O4
Canonical SMILES:	OCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
Standard InCHI:	InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
Standard InCHIKey:	KSCFJBIXMNOVSH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD282

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	360
0.1-0.2	24232
0.2-0.3	3770
0.3-0.4	2115
0.4-0.5	232
0.5-0.6	82
0.6-0.7	81
0.7-0.8	12
0.8-0.85	3
0.85-0.9	1
0.9-0.95	2
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9417	NPC109322
High Similarity	0.9024	NPC180493
High Similarity	0.8583	NPC256849
Intermediate Similarity	0.843	NPC303899
Intermediate Similarity	0.8369	NPC321052
Intermediate Similarity	0.8115	NPC47936
Intermediate Similarity	0.7891	NPC252603
Intermediate Similarity	0.7805	NPC75131
Intermediate Similarity	0.7674	NPC158847
Intermediate Similarity	0.7603	NPC326694
Intermediate Similarity	0.7578	NPC148385
Intermediate Similarity	0.7462	NPC278549
Intermediate Similarity	0.7343	NPC167285
Intermediate Similarity	0.7343	NPC226184
Intermediate Similarity	0.7343	NPC76544
Intermediate Similarity	0.7099	NPC199790
Intermediate Similarity	0.7087	NPC119133
Intermediate Similarity	0.7063	NPC320818
Remote Similarity	0.6986	NPC317821
Remote Similarity	0.6984	NPC476561
Remote Similarity	0.6963	NPC327579
Remote Similarity	0.6867	NPC189068
Remote Similarity	0.6821	NPC309832
Remote Similarity	0.6821	NPC219313
Remote Similarity	0.6803	NPC129756
Remote Similarity	0.68	NPC156461
Remote Similarity	0.68	NPC107374
Remote Similarity	0.68	NPC21448
Remote Similarity	0.6797	NPC10466
Remote Similarity	0.6755	NPC164665
Remote Similarity	0.6744	NPC476099
Remote Similarity	0.6735	NPC33996
Remote Similarity	0.6711	NPC269827
Remote Similarity	0.6667	NPC229974
Remote Similarity	0.6644	NPC161659
Remote Similarity	0.6644	NPC209525
Remote Similarity	0.6623	NPC136349
Remote Similarity	0.6615	NPC476562
Remote Similarity	0.6564	NPC325906
Remote Similarity	0.6556	NPC314152
Remote Similarity	0.6538	NPC211025
Remote Similarity	0.6538	NPC185991
Remote Similarity	0.6538	NPC85689
Remote Similarity	0.6531	NPC262926
Remote Similarity	0.6519	NPC41958
Remote Similarity	0.6503	NPC324484
Remote Similarity	0.6497	NPC472816
Remote Similarity	0.6497	NPC321814
Remote Similarity	0.6497	NPC207633
Remote Similarity	0.6486	NPC61198
Remote Similarity	0.6483	NPC246193
Remote Similarity	0.6474	NPC150853
Remote Similarity	0.6456	NPC212551
Remote Similarity	0.6456	NPC130586
Remote Similarity	0.6456	NPC164952
Remote Similarity	0.6456	NPC302778
Remote Similarity	0.6452	NPC121222
Remote Similarity	0.6438	NPC239737
Remote Similarity	0.6415	NPC174802
Remote Similarity	0.6392	NPC328479
Remote Similarity	0.6386	NPC290959
Remote Similarity	0.6375	NPC52238
Remote Similarity	0.6375	NPC224076
Remote Similarity	0.635	NPC313547
Remote Similarity	0.6335	NPC226245
Remote Similarity	0.6335	NPC54320
Remote Similarity	0.6335	NPC316618
Remote Similarity	0.6335	NPC313754
Remote Similarity	0.6335	NPC311197
Remote Similarity	0.6329	NPC161224
Remote Similarity	0.6296	NPC195140
Remote Similarity	0.6291	NPC30326
Remote Similarity	0.6284	NPC324009
Remote Similarity	0.6276	NPC144223
Remote Similarity	0.6275	NPC186619
Remote Similarity	0.6258	NPC274384
Remote Similarity	0.6258	NPC89147
Remote Similarity	0.625	NPC248007
Remote Similarity	0.6242	NPC319221
Remote Similarity	0.6235	NPC93365
Remote Similarity	0.6234	NPC315642
Remote Similarity	0.6234	NPC74306
Remote Similarity	0.6194	NPC211820
Remote Similarity	0.6194	NPC251233
Remote Similarity	0.6194	NPC318590
Remote Similarity	0.6174	NPC57279
Remote Similarity	0.6154	NPC317746
Remote Similarity	0.6154	NPC177169
Remote Similarity	0.6149	NPC104011
Remote Similarity	0.6145	NPC323091
Remote Similarity	0.6119	NPC476564
Remote Similarity	0.6115	NPC232408
Remote Similarity	0.6115	NPC64705
Remote Similarity	0.6071	NPC261595
Remote Similarity	0.6042	NPC139776
Remote Similarity	0.6036	NPC324033
Remote Similarity	0.6036	NPC321458
Remote Similarity	0.6015	NPC87981
Remote Similarity	0.6015	NPC174114
Remote Similarity	0.594	NPC293163
Remote Similarity	0.5926	NPC59314
Remote Similarity	0.592	NPC189261
Remote Similarity	0.5899	NPC24589
Remote Similarity	0.5889	NPC78941
Remote Similarity	0.5889	NPC282458
Remote Similarity	0.5862	NPC326529
Remote Similarity	0.5845	NPC63433
Remote Similarity	0.5829	NPC319100
Remote Similarity	0.5829	NPC324198
Remote Similarity	0.5814	NPC326082
Remote Similarity	0.5786	NPC4837
Remote Similarity	0.5786	NPC312187
Remote Similarity	0.5771	NPC313897
Remote Similarity	0.5724	NPC287876
Remote Similarity	0.5658	NPC14330
Remote Similarity	0.565	NPC164845
Remote Similarity	0.5641	NPC470140
Remote Similarity	0.5633	NPC470139
Remote Similarity	0.5633	NPC210947
Remote Similarity	0.562	NPC273327
Remote Similarity	0.5614	NPC14590
Remote Similarity	0.5605	NPC470141
Remote Similarity	0.5602	NPC276373

Drug Structure

External Identifiers

TTD	DAP000596
DrugBank	DB00651
ChEMBL	CHEMBL1752
IUPHAR/BPS	7070
PharmaGKB	PA164748027
KEGG Drug	D00691
PubChem CID	3182
ChEBI	4728
CAS Number	479-18-5

Drug Properties

Molecular Weight	254.10
ALogP	-1.4812
MLogP	1.68
XLogP	-2.006
HDA	8
HBD	2
Rotatable Bonds	7
TPSA	98.9
RO5 Violation	0