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

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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

Showing 1 to 10 of 49 entries

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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