NPASS drugs

Drug Information

Drug ID:	NPD110
Drug Name:	Trisalicylate-choline
Molecular Formula:	3C7H6O3.C5H14NO.Mg
Canonical SMILES:	OC(=O)c1ccccc1O.[O-]C(=O)c1ccccc1[O-].OC(=O)c1ccccc1[O-].OCC[N+](C)(C)C.[Mg+2]
Standard InCHI:	InChI=1S/3C7H6O3.C5H14NO.Mg/c38-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h31-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;;;+1;+2/p-3
Standard InCHIKey:	FQCQGOZEWWPOKI-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD110

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	7000
0.1-0.2	20074
0.2-0.3	2734
0.3-0.4	794
0.4-0.5	237
0.5-0.6	39
0.6-0.7	9
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	1

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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC136014
High Similarity	0.9286	NPC325909
Intermediate Similarity	0.7273	NPC328729
Remote Similarity	0.6562	NPC326044
Remote Similarity	0.6452	NPC322649
Remote Similarity	0.6389	NPC1591
Remote Similarity	0.6364	NPC141902
Remote Similarity	0.6333	NPC262962
Remote Similarity	0.6176	NPC59650
Remote Similarity	0.6176	NPC84444
Remote Similarity	0.6176	NPC145217
Remote Similarity	0.6047	NPC81384
Remote Similarity	0.5806	NPC166294
Remote Similarity	0.5652	NPC198398
Remote Similarity	0.5652	NPC27359
Remote Similarity	0.5652	NPC295832

Drug Structure

NPD110 OpenBabel08201723032D 42 40 0 0 0 0 0 0 0 0999 V2000 10.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8301 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.4282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5622 -0.5000 0.0000 O 0 5 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 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 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 -2.0000 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 1.3660 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4641 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -1.5589 0.0000 Mg 0 2 0 0 0 15 0 0 0 0 0 0 3.9641 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 -3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 40 1 0 0 0 0 30 41 1 0 0 0 0 31 36 1 0 0 0 0 32 36 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 37 42 1 0 0 0 0 M CHG 5 8 -1 10 -1 18 -1 36 1 38 2 M END $$$$

External Identifiers

TTD
DrugBank	DB01401
ChEMBL
IUPHAR/BPS
PharmaGKB	PA164749164
KEGG Drug
PubChem CID
ChEBI
CAS Number	64425-90-7

Drug Properties

Molecular Weight	104.11
ALogP	-1.5741
MLogP	1.79
XLogP	-0.837
HDA	1
HBD	1
Rotatable Bonds	6
TPSA	20.23
RO5 Violation	0