NPASS drugs

Drug Information

Drug ID:	NPD1086
Drug Name:	Ibuprofen Lysine
Molecular Formula:	C13H18O2.C6H14N2O2
Canonical SMILES:	CC(Cc1ccc(cc1)C(C(=O)O)C)C.NCCCC[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
Standard InCHIKey:	IHHXIUAEPKVVII-ZSCHJXSPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1086

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	114
0.1-0.2	682
0.2-0.3	1543
0.3-0.4	5446
0.4-0.5	12380
0.5-0.6	8572
0.6-0.7	1743
0.7-0.8	360
0.8-0.85	36
0.85-0.9	8
0.9-0.95	2
0.95-1	4

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	1.0	NPC70940
High Similarity	1.0	NPC86670
High Similarity	1.0	NPC274455
High Similarity	0.9643	NPC322387
High Similarity	0.9167	NPC285773
High Similarity	0.908	NPC329064
High Similarity	0.8941	NPC44830
High Similarity	0.881	NPC127343
High Similarity	0.8737	NPC304873
High Similarity	0.8721	NPC288903

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Drug Structure

NPD1086 OpenBabel08201723592D 31 30 0 0 1 0 0 0 0 0999 V2000 13.6244 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 22 1 0 0 0 0 20 18 1 6 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	206.13
ALogP	0.9491
MLogP	2.67
XLogP	5.342
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	37.3
RO5 Violation	1