NPASS drugs

Drug Information

Drug ID:	NPD2353
Drug Name:	Choline Fenofibrate
Molecular Formula:	C17H15ClO4.C5H14NO
Canonical SMILES:	Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)[O-])(C)C.OCC[N+](C)(C)C
Standard InCHI:	InChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1
Standard InCHIKey:	JWAZHODZSADEHB-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2353

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	280
0.1-0.2	1381
0.2-0.3	3484
0.3-0.4	7946
0.4-0.5	4993
0.5-0.6	4412
0.6-0.7	7384
0.7-0.8	1007
0.8-0.85	3
0.85-0.9	0
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
Intermediate Similarity	0.8478	NPC11173
Intermediate Similarity	0.8106	NPC470860
Intermediate Similarity	0.8045	NPC469954
Intermediate Similarity	0.7974	NPC282294
Intermediate Similarity	0.7945	NPC86087
Intermediate Similarity	0.7826	NPC27198
Intermediate Similarity	0.7817	NPC473247
Intermediate Similarity	0.7801	NPC37512
Intermediate Similarity	0.7794	NPC264976
Intermediate Similarity	0.7786	NPC165556

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Drug Structure

NPD2353 OpenBabel08211702172D 30 30 0 0 0 0 0 0 0 0999 V2000 6.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 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 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4282 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.4282 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9282 -3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M CHG 2 21 -1 28 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	317.06
ALogP	0.0029
MLogP	2.78
XLogP	3.6
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	66.43
RO5 Violation	0