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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	194244
0.1-0.2	16672
0.2-0.3	672
0.3-0.4	120
0.4-0.5	21
0.5-0.6	5
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC328069
Remote Similarity	0.6842	NPC322109
Remote Similarity	0.6522	NPC313599
Remote Similarity	0.619	NPC323591
Remote Similarity	0.5652	NPC318989
Remote Similarity	0.5455	NPC298999
Remote Similarity	0.5417	NPC321847
Remote Similarity	0.5263	NPC325257
Remote Similarity	0.5263	NPC320703

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	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	189
ALogP	-3.4284
MLogP	1.35
XLogP	-3.69
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	140.62
RO5 Violation	0