NPASS drugs

Drug Information

Drug ID:	NPD1189
Drug Name:	Flufenamic Acid
Molecular Formula:	C14H10F3NO2
Canonical SMILES:	OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
Standard InCHIKey:	LPEPZBJOKDYZAD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1189

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	180
0.1-0.2	1525
0.2-0.3	6245
0.3-0.4	7805
0.4-0.5	11852
0.5-0.6	2862
0.6-0.7	358
0.7-0.8	57
0.8-0.85	4
0.85-0.9	2
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	0.8897	NPC253476
High Similarity	0.8652	NPC43477
Intermediate Similarity	0.8485	NPC130931
Intermediate Similarity	0.8298	NPC173295
Intermediate Similarity	0.8258	NPC182131
Intermediate Similarity	0.806	NPC229353
Intermediate Similarity	0.7971	NPC226794
Intermediate Similarity	0.7945	NPC242933
Intermediate Similarity	0.7943	NPC194562
Intermediate Similarity	0.7881	NPC300596

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Drug Structure

NPD1189 OpenBabel08211700192D 22 23 0 0 0 0 0 0 0 0999 V2000 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002446
DrugBank	DB02266
ChEMBL	CHEMBL23588
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01581
PubChem CID	3371
ChEBI	42638
CAS Number	530-78-9

Drug Properties

Molecular Weight	281.07
ALogP	0.4379
MLogP	2.34
XLogP	5.479
HDA	3
HBD	2
Rotatable Bonds	8
TPSA	49.33
RO5 Violation	1