NPASS drugs

Drug Information

Drug ID:	NPD535
Drug Name:	Doxofylline
Molecular Formula:	C11H14N4O4
Canonical SMILES:	Cn1c(=O)n(C)c2c(c1=O)n(cn2)CC1OCCO1
Standard InCHI:	InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
Standard InCHIKey:	HWXIGFIVGWUZAO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD535

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	950
0.1-0.2	24087
0.2-0.3	3870
0.3-0.4	1651
0.4-0.5	176
0.5-0.6	100
0.6-0.7	42
0.7-0.8	11
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
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	0.8661	NPC109322
High Similarity	0.8594	NPC180493
Intermediate Similarity	0.8306	NPC256849
Intermediate Similarity	0.7874	NPC303899
Intermediate Similarity	0.777	NPC321052
Intermediate Similarity	0.7652	NPC252603
Intermediate Similarity	0.7578	NPC47936
Intermediate Similarity	0.7348	NPC148385
Intermediate Similarity	0.7287	NPC75131
Intermediate Similarity	0.7185	NPC158847
Intermediate Similarity	0.7059	NPC326694
Intermediate Similarity	0.7027	NPC76544
Intermediate Similarity	0.7027	NPC226184
Intermediate Similarity	0.7027	NPC167285
Remote Similarity	0.6985	NPC278549
Remote Similarity	0.6642	NPC199790
Remote Similarity	0.6541	NPC476099
Remote Similarity	0.6533	NPC320818
Remote Similarity	0.6515	NPC476561
Remote Similarity	0.6471	NPC317821
Remote Similarity	0.6433	NPC309832
Remote Similarity	0.6405	NPC129756
Remote Similarity	0.637	NPC119133
Remote Similarity	0.6369	NPC189068
Remote Similarity	0.6329	NPC219313
Remote Similarity	0.6306	NPC107374
Remote Similarity	0.6306	NPC156461
Remote Similarity	0.6306	NPC21448
Remote Similarity	0.6282	NPC229974
Remote Similarity	0.6266	NPC164665
Remote Similarity	0.6226	NPC269827
Remote Similarity	0.6213	NPC325906
Remote Similarity	0.619	NPC323091
Remote Similarity	0.6176	NPC476562
Remote Similarity	0.6154	NPC209525
Remote Similarity	0.6154	NPC161659
Remote Similarity	0.6154	NPC324484
Remote Similarity	0.6149	NPC136349
Remote Similarity	0.6103	NPC10466
Remote Similarity	0.6076	NPC314152
Remote Similarity	0.6074	NPC211025
Remote Similarity	0.6074	NPC185991
Remote Similarity	0.6074	NPC85689
Remote Similarity	0.6069	NPC327579
Remote Similarity	0.6047	NPC290959
Remote Similarity	0.6039	NPC262926
Remote Similarity	0.6037	NPC321814
Remote Similarity	0.6037	NPC472816
Remote Similarity	0.6037	NPC207633
Remote Similarity	0.6026	NPC33996
Remote Similarity	0.6012	NPC150853
Remote Similarity	0.6	NPC302778
Remote Similarity	0.6	NPC130586
Remote Similarity	0.6	NPC212551
Remote Similarity	0.6	NPC164952
Remote Similarity	0.6	NPC61198
Remote Similarity	0.5988	NPC121222
Remote Similarity	0.5988	NPC239737
Remote Similarity	0.5987	NPC246193
Remote Similarity	0.5964	NPC174802
Remote Similarity	0.5944	NPC24589
Remote Similarity	0.5939	NPC328479
Remote Similarity	0.5928	NPC224076
Remote Similarity	0.5928	NPC52238
Remote Similarity	0.5893	NPC226245
Remote Similarity	0.5893	NPC54320
Remote Similarity	0.5893	NPC316618
Remote Similarity	0.5893	NPC313754
Remote Similarity	0.5893	NPC311197
Remote Similarity	0.5879	NPC161224
Remote Similarity	0.5874	NPC41958
Remote Similarity	0.5858	NPC195140
Remote Similarity	0.5847	NPC282458
Remote Similarity	0.5847	NPC78941
Remote Similarity	0.5839	NPC174114
Remote Similarity	0.5839	NPC87981
Remote Similarity	0.5823	NPC30326
Remote Similarity	0.5813	NPC186619
Remote Similarity	0.5806	NPC324009
Remote Similarity	0.5802	NPC274384
Remote Similarity	0.5802	NPC89147
Remote Similarity	0.5789	NPC144223
Remote Similarity	0.5786	NPC470139
Remote Similarity	0.5779	NPC104011
Remote Similarity	0.5776	NPC74306
Remote Similarity	0.5776	NPC315642
Remote Similarity	0.5769	NPC319221
Remote Similarity	0.5741	NPC251233
Remote Similarity	0.5741	NPC318590
Remote Similarity	0.5741	NPC211820
Remote Similarity	0.5714	NPC476564
Remote Similarity	0.5706	NPC177169
Remote Similarity	0.5706	NPC317746
Remote Similarity	0.5696	NPC470140
Remote Similarity	0.5671	NPC232408
Remote Similarity	0.5671	NPC64705
Remote Similarity	0.5658	NPC248007
Remote Similarity	0.5657	NPC261595
Remote Similarity	0.5625	NPC324033
Remote Similarity	0.5625	NPC321458
Remote Similarity	0.5616	NPC313547
Remote Similarity	0.5605	NPC57279

Drug Structure

External Identifiers

TTD	DNAP001547
DrugBank	DB09273
ChEMBL	CHEMBL1527608
IUPHAR/BPS
PharmaGKB
KEGG Drug	D03898
PubChem CID	50942
ChEBI	94714
CAS Number	69975-86-6

Drug Properties

Molecular Weight	266.10
ALogP	-0.6746
MLogP	1.79
XLogP	-1.041
HDA	8
HBD	0
Rotatable Bonds	4
TPSA	76.9
RO5 Violation	0