NPASS drugs

Drug Information

Drug ID:	NPD9124
Drug Name:	Trisodium citrate dihydrate
Molecular Formula:	C6H8O7.3Na.2H2O
Canonical SMILES:	[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O.O.[Na+].[Na+].[Na+]
Standard InCHI:	InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;21H2/q;3+1;;/p-3
Standard InCHIKey:	NLJMYIDDQXHKNR-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD9124

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	741
0.1-0.2	7959
0.2-0.3	14184
0.3-0.4	6981
0.4-0.5	904
0.5-0.6	75
0.6-0.7	23
0.7-0.8	12
0.8-0.85	4
0.85-0.9	6
0.9-0.95	0
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9778	NPC293378
High Similarity	0.898	NPC65985
High Similarity	0.88	NPC6883
High Similarity	0.8627	NPC60830
High Similarity	0.8627	NPC68743
High Similarity	0.86	NPC323401
High Similarity	0.86	NPC19676
Intermediate Similarity	0.8462	NPC198377
Intermediate Similarity	0.8302	NPC61567
Intermediate Similarity	0.8148	NPC179624

Showing 1 to 10 of 63 entries

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Drug Structure

NPD9124 OpenBabel08211713152D 23 17 0 0 0 0 0 0 0 0999 V2000 3.4000 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -3.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 -3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 -5.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5667 -3.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -4.2297 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4185 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 -0.5667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5333 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -0.0642 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.7260 -2.8333 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.7260 -5.1000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.7260 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 -6.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -1.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7260 -0.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7260 -0.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -6.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -6.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 13 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 M CHG 6 8 -1 10 -1 12 -1 14 1 15 1 16 1 M END $$$$

External Identifiers

TTD
DrugBank	DB09159
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	189.00
ALogP	-3.4284
MLogP	1.35
XLogP	-3.69
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	140.62
RO5 Violation	0