NPASS drugs

Drug Information

Drug ID:	NPD9544
Drug Name:	Acefylline
Molecular Formula:	C9H10N4O4
Canonical SMILES:	OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
Standard InCHI:	InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
Standard InCHIKey:	HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9544

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	829
0.1-0.2	24501
0.2-0.3	3342
0.3-0.4	1820
0.4-0.5	219
0.5-0.6	127
0.6-0.7	34
0.7-0.8	10
0.8-0.85	3
0.85-0.9	2
0.9-0.95	2
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	1.0	NPC180493
High Similarity	0.9402	NPC109322
High Similarity	0.9035	NPC256849
High Similarity	0.887	NPC303899
High Similarity	0.8534	NPC47936
Intermediate Similarity	0.8279	NPC252603
Intermediate Similarity	0.8205	NPC75131
Intermediate Similarity	0.8049	NPC158847
Intermediate Similarity	0.7951	NPC148385
Intermediate Similarity	0.7823	NPC278549
Intermediate Similarity	0.7569	NPC321052
Intermediate Similarity	0.7536	NPC167285
Intermediate Similarity	0.7536	NPC226184
Intermediate Similarity	0.7536	NPC76544
Intermediate Similarity	0.744	NPC199790
Intermediate Similarity	0.7333	NPC476561
Intermediate Similarity	0.7154	NPC119133
Intermediate Similarity	0.7073	NPC476099
Remote Similarity	0.6935	NPC476562
Remote Similarity	0.6884	NPC246193
Remote Similarity	0.6855	NPC10466
Remote Similarity	0.6846	NPC326694
Remote Similarity	0.6667	NPC144223
Remote Similarity	0.6565	NPC41958
Remote Similarity	0.6408	NPC104011
Remote Similarity	0.6406	NPC476564
Remote Similarity	0.6301	NPC320818
Remote Similarity	0.6299	NPC174114
Remote Similarity	0.6299	NPC87981
Remote Similarity	0.6286	NPC248007
Remote Similarity	0.6242	NPC317821
Remote Similarity	0.6196	NPC325906
Remote Similarity	0.6174	NPC129756
Remote Similarity	0.6159	NPC327579
Remote Similarity	0.6144	NPC189068
Remote Similarity	0.6135	NPC324484
Remote Similarity	0.6104	NPC219313
Remote Similarity	0.6104	NPC309832
Remote Similarity	0.6081	NPC470140
Remote Similarity	0.6078	NPC107374
Remote Similarity	0.6078	NPC21448
Remote Similarity	0.6078	NPC156461
Remote Similarity	0.6071	NPC139776
Remote Similarity	0.6053	NPC229974
Remote Similarity	0.6045	NPC4837
Remote Similarity	0.6045	NPC312187
Remote Similarity	0.604	NPC470141
Remote Similarity	0.6039	NPC164665
Remote Similarity	0.6029	NPC313547
Remote Similarity	0.6024	NPC290959
Remote Similarity	0.6	NPC33996
Remote Similarity	0.6	NPC269827
Remote Similarity	0.5986	NPC57279
Remote Similarity	0.5969	NPC293163
Remote Similarity	0.596	NPC210947
Remote Similarity	0.596	NPC470139
Remote Similarity	0.5954	NPC317307
Remote Similarity	0.5954	NPC59314
Remote Similarity	0.5924	NPC136349
Remote Similarity	0.5921	NPC209525
Remote Similarity	0.5921	NPC161659
Remote Similarity	0.5918	NPC470138
Remote Similarity	0.5906	NPC126634
Remote Similarity	0.5878	NPC273327
Remote Similarity	0.5849	NPC211025
Remote Similarity	0.5849	NPC85689
Remote Similarity	0.5849	NPC185991
Remote Similarity	0.5844	NPC314152
Remote Similarity	0.5813	NPC321814
Remote Similarity	0.5813	NPC472816
Remote Similarity	0.5813	NPC207633
Remote Similarity	0.58	NPC262926
Remote Similarity	0.5789	NPC18335
Remote Similarity	0.5786	NPC150853
Remote Similarity	0.5776	NPC130586
Remote Similarity	0.5776	NPC212551
Remote Similarity	0.5776	NPC302778
Remote Similarity	0.5776	NPC164952
Remote Similarity	0.5767	NPC239737
Remote Similarity	0.5762	NPC61198
Remote Similarity	0.5759	NPC121222
Remote Similarity	0.5743	NPC287876
Remote Similarity	0.5741	NPC174802
Remote Similarity	0.5734	NPC470142
Remote Similarity	0.5714	NPC328479
Remote Similarity	0.5706	NPC52238
Remote Similarity	0.5706	NPC224076
Remote Similarity	0.5704	NPC180417
Remote Similarity	0.5676	NPC14330
Remote Similarity	0.5671	NPC311197
Remote Similarity	0.5671	NPC313754
Remote Similarity	0.5671	NPC226245
Remote Similarity	0.5671	NPC54320
Remote Similarity	0.5671	NPC316618
Remote Similarity	0.5652	NPC161224
Remote Similarity	0.565	NPC24589
Remote Similarity	0.5644	NPC60537
Remote Similarity	0.5636	NPC195140
Remote Similarity	0.5616	NPC15566
Remote Similarity	0.5613	NPC185903
Remote Similarity	0.5613	NPC286696
Remote Similarity	0.561	NPC472833

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	238.07
ALogP	-0.975
MLogP	1.57
XLogP	-1.243
HDA	8
HBD	1
Rotatable Bonds	5
TPSA	95.74
RO5 Violation	0