NPASS drugs

Drug Information

Drug ID:	NPD580
Drug Name:	isbufylline
Molecular Formula:	C11H16N4O2
Canonical SMILES:	CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C
Standard InCHI:	InChI=1S/C11H16N4O2/c1-7(2)5-15-6-12-9-8(15)10(16)14(4)11(17)13(9)3/h6-7H,5H2,1-4H3
Standard InCHIKey:	WHUWQSQEVISUMC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD580

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	864
0.1-0.2	24856
0.2-0.3	3126
0.3-0.4	1645
0.4-0.5	222
0.5-0.6	140
0.6-0.7	20
0.7-0.8	5
0.8-0.85	6
0.85-0.9	3
0.9-0.95	3
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	0.945	NPC256849
High Similarity	0.9138	NPC109322
High Similarity	0.906	NPC180493
High Similarity	0.8929	NPC303899
High Similarity	0.8632	NPC252603
High Similarity	0.8584	NPC47936
Intermediate Similarity	0.8291	NPC148385
Intermediate Similarity	0.8246	NPC75131
Intermediate Similarity	0.8231	NPC167285
Intermediate Similarity	0.8231	NPC226184
Intermediate Similarity	0.8231	NPC76544
Intermediate Similarity	0.8083	NPC158847
Intermediate Similarity	0.7851	NPC278549
Intermediate Similarity	0.7459	NPC199790
Intermediate Similarity	0.7373	NPC476099
Intermediate Similarity	0.735	NPC476561
Intermediate Similarity	0.7222	NPC321052
Remote Similarity	0.6942	NPC476562
Remote Similarity	0.6885	NPC119133
Remote Similarity	0.6585	NPC10466
Remote Similarity	0.6557	NPC174114
Remote Similarity	0.6557	NPC87981
Remote Similarity	0.6522	NPC246193
Remote Similarity	0.651	NPC326694
Remote Similarity	0.64	NPC476564
Remote Similarity	0.6308	NPC41958
Remote Similarity	0.6286	NPC104011
Remote Similarity	0.6207	NPC33996
Remote Similarity	0.6164	NPC129756
Remote Similarity	0.609	NPC472833
Remote Similarity	0.6084	NPC57279
Remote Similarity	0.6071	NPC144223
Remote Similarity	0.6043	NPC248007
Remote Similarity	0.6031	NPC312187
Remote Similarity	0.6031	NPC4837
Remote Similarity	0.6016	NPC18335
Remote Similarity	0.6014	NPC317821
Remote Similarity	0.5975	NPC472832
Remote Similarity	0.5975	NPC18308
Remote Similarity	0.5959	NPC320818
Remote Similarity	0.5946	NPC296437
Remote Similarity	0.5906	NPC470266
Remote Similarity	0.5906	NPC209525
Remote Similarity	0.5906	NPC161659
Remote Similarity	0.5859	NPC273327
Remote Similarity	0.5855	NPC89139
Remote Similarity	0.5828	NPC229974
Remote Similarity	0.5828	NPC476433
Remote Similarity	0.5828	NPC476528
Remote Similarity	0.5828	NPC314152
Remote Similarity	0.5827	NPC139776
Remote Similarity	0.5817	NPC189068
Remote Similarity	0.5797	NPC327579
Remote Similarity	0.5789	NPC476013
Remote Similarity	0.5789	NPC474986
Remote Similarity	0.5789	NPC476520
Remote Similarity	0.5789	NPC476522
Remote Similarity	0.5789	NPC217656
Remote Similarity	0.5781	NPC187191
Remote Similarity	0.5781	NPC326248
Remote Similarity	0.5779	NPC219313
Remote Similarity	0.5779	NPC476408
Remote Similarity	0.5779	NPC309832
Remote Similarity	0.5778	NPC313547
Remote Similarity	0.5766	NPC68938
Remote Similarity	0.5752	NPC107374
Remote Similarity	0.5752	NPC156461
Remote Similarity	0.5752	NPC476521
Remote Similarity	0.5752	NPC21448
Remote Similarity	0.5723	NPC472834
Remote Similarity	0.5714	NPC164665
Remote Similarity	0.5705	NPC136349
Remote Similarity	0.5703	NPC293163
Remote Similarity	0.5697	NPC325906
Remote Similarity	0.5692	NPC59314
Remote Similarity	0.568	NPC51000
Remote Similarity	0.5677	NPC269827
Remote Similarity	0.5652	NPC239737
Remote Similarity	0.5647	NPC164845
Remote Similarity	0.5641	NPC121222
Remote Similarity	0.5641	NPC244700
Remote Similarity	0.5636	NPC324484
Remote Similarity	0.5633	NPC161224
Remote Similarity	0.5629	NPC210947
Remote Similarity	0.56	NPC470141

Drug Structure

External Identifiers

TTD	DIB009567
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	236.13
ALogP	0.0511
MLogP	2.01
XLogP	0.453
HDA	6
HBD	0
Rotatable Bonds	6
TPSA	58.44
RO5 Violation	0