NPASS drugs

Drug Information

Drug ID:	NPD9290
Drug Name:	Oxtriphylline
Molecular Formula:	C7H8N4O2.C5H14NO
Canonical SMILES:	Cn1c(=O)n(C)c2c(c1=O)nc[n-]2.OCC[N+](C)(C)C
Standard InCHI:	InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1
Standard InCHIKey:	RLANKEDHRWMNRO-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9290

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	607
0.1-0.2	24721
0.2-0.3	3904
0.3-0.4	1356
0.4-0.5	158
0.5-0.6	119
0.6-0.7	13
0.7-0.8	6
0.8-0.85	5
0.85-0.9	1
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	0.8898	NPC109322
Intermediate Similarity	0.8361	NPC180493
Intermediate Similarity	0.8348	NPC47936
Intermediate Similarity	0.8205	NPC256849
Intermediate Similarity	0.8051	NPC303899
Intermediate Similarity	0.8017	NPC75131
Intermediate Similarity	0.7787	NPC278549
Intermediate Similarity	0.7661	NPC252603
Intermediate Similarity	0.744	NPC158847
Intermediate Similarity	0.7398	NPC199790
Intermediate Similarity	0.7339	NPC148385
Intermediate Similarity	0.7055	NPC321052
Remote Similarity	0.6967	NPC119133
Remote Similarity	0.6879	NPC226184
Remote Similarity	0.6879	NPC76544
Remote Similarity	0.6879	NPC167285
Remote Similarity	0.6667	NPC10466
Remote Similarity	0.6585	NPC476561
Remote Similarity	0.6577	NPC326694
Remote Similarity	0.6512	NPC41958
Remote Similarity	0.648	NPC476099
Remote Similarity	0.6349	NPC476562
Remote Similarity	0.625	NPC320818
Remote Similarity	0.6222	NPC327579
Remote Similarity	0.6143	NPC144223
Remote Similarity	0.597	NPC313547
Remote Similarity	0.5903	NPC246193
Remote Similarity	0.5891	NPC59314
Remote Similarity	0.5867	NPC317821
Remote Similarity	0.58	NPC129756
Remote Similarity	0.5743	NPC262926
Remote Similarity	0.5725	NPC476564
Remote Similarity	0.5714	NPC57279
Remote Similarity	0.5705	NPC61198
Remote Similarity	0.5693	NPC63433
Remote Similarity	0.5692	NPC273327
Remote Similarity	0.5686	NPC229974
Remote Similarity	0.5677	NPC189068
Remote Similarity	0.5667	NPC470141
Remote Similarity	0.5664	NPC248007
Remote Similarity	0.5659	NPC293163
Remote Similarity	0.5641	NPC309832
Remote Similarity	0.5641	NPC219313
Remote Similarity	0.5629	NPC33996
Remote Similarity	0.5615	NPC174114
Remote Similarity	0.5615	NPC87981
Remote Similarity	0.5613	NPC107374
Remote Similarity	0.5613	NPC156461
Remote Similarity	0.5613	NPC21448

Drug Structure

NPD9290 OpenBabel08211713262D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -1.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -3.3090 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1369 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1369 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6369 -3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 9 -1 19 1 M END $$$$

External Identifiers

TTD	DAP000868
DrugBank	DB01303
ChEMBL	CHEMBL1200434
IUPHAR/BPS
PharmaGKB	PA164748137
KEGG Drug	D02017
PubChem CID
ChEBI
CAS Number	4499-40-5

Drug Properties

Molecular Weight	283.16
ALogP	-2.6359
MLogP	1.9
XLogP
HDA	7
HBD	1
Rotatable Bonds	8
TPSA	73.21
RO5 Violation