NPASS drugs

Drug Information

Drug ID:	NPD17
Drug Name:	Fenoprofen Calcium
Molecular Formula:	2C15H14O3.Ca.2H2O
Canonical SMILES:	[O-]C(=O)C(c1cccc(c1)Oc1ccccc1)C.[O-]C(=O)C(c1cccc(c1)Oc1ccccc1)C.O.O.[Ca+2]
Standard InCHI:	InChI=1S/2C15H14O3.Ca.2H2O/c21-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h22-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2
Standard InCHIKey:	LZPBLUATTGKZBH-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD17

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	228
0.1-0.2	1169
0.2-0.3	2300
0.3-0.4	5814
0.4-0.5	7511
0.5-0.6	2683
0.6-0.7	8113
0.7-0.8	3030
0.8-0.85	40
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	0.8879	NPC322358
High Similarity	0.8534	NPC233238
Intermediate Similarity	0.843	NPC234956
Intermediate Similarity	0.839	NPC109241
Intermediate Similarity	0.8362	NPC259554
Intermediate Similarity	0.832	NPC111088
Intermediate Similarity	0.832	NPC107846
Intermediate Similarity	0.8305	NPC280760
Intermediate Similarity	0.8261	NPC1065
Intermediate Similarity	0.8254	NPC165556

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Drug Structure

NPD17 OpenBabel08201723022D 43 42 0 0 1 0 0 0 0 0999 V2000 7.0310 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3056 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3962 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3056 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7589 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4869 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3962 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6683 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7589 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 -2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8496 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4869 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6683 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -0.5250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.5776 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4343 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -0.5250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2530 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -1.1304 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 4.4437 -7.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 -6.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 -7.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 -7.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 -6.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -6.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 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 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 31 36 1 0 0 0 0 32 36 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 M CHG 3 17 -1 35 -1 37 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	241.09
ALogP	-0.7769
MLogP	2.78
XLogP	4.147
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	49.36
RO5 Violation	0