NPASS drugs

Drug Information

Drug ID:	NPD9122
Drug Name:	Lithium Citrate Hydrate
Molecular Formula:	C6H8O7.3Li.4H2O
Canonical SMILES:	[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Li+].[Li+].[Li+].O.O.O.O
Standard InCHI:	InChI=1S/C6H8O7.3Li.4H2O/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);;;;41H2/q;3+1;;;;/p-3
Standard InCHIKey:	HXGWMCJZLNWEBC-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9122

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

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
Intermediate Similarity	0.8043	NPC310220
Intermediate Similarity	0.7609	NPC240109
Intermediate Similarity	0.7556	NPC128713
Intermediate Similarity	0.7347	NPC242655
Intermediate Similarity	0.7347	NPC38891
Intermediate Similarity	0.7213	NPC241949
Intermediate Similarity	0.7083	NPC19044
Intermediate Similarity	0.7083	NPC192402
Intermediate Similarity	0.7083	NPC24751
Intermediate Similarity	0.7083	NPC100742
Intermediate Similarity	0.7083	NPC97444
Intermediate Similarity	0.7083	NPC121018
Intermediate Similarity	0.7037	NPC277878
Remote Similarity	0.6909	NPC196612
Remote Similarity	0.6739	NPC1037
Remote Similarity	0.6735	NPC35661
Remote Similarity	0.6667	NPC270088
Remote Similarity	0.6604	NPC247546
Remote Similarity	0.6604	NPC172086
Remote Similarity	0.66	NPC228782
Remote Similarity	0.66	NPC313565
Remote Similarity	0.66	NPC259982
Remote Similarity	0.6596	NPC317945
Remote Similarity	0.6538	NPC133771
Remote Similarity	0.6481	NPC46254
Remote Similarity	0.6458	NPC325454
Remote Similarity	0.6444	NPC125575
Remote Similarity	0.6441	NPC293692
Remote Similarity	0.6441	NPC220922
Remote Similarity	0.6429	NPC317680
Remote Similarity	0.623	NPC323945
Remote Similarity	0.6154	NPC319680
Remote Similarity	0.6129	NPC320296
Remote Similarity	0.6122	NPC38930
Remote Similarity	0.6061	NPC57788
Remote Similarity	0.6061	NPC53879
Remote Similarity	0.5957	NPC7814
Remote Similarity	0.5957	NPC127142
Remote Similarity	0.5938	NPC317651
Remote Similarity	0.5938	NPC258690
Remote Similarity	0.5918	NPC206924
Remote Similarity	0.5909	NPC236709
Remote Similarity	0.5893	NPC328954
Remote Similarity	0.5882	NPC320331
Remote Similarity	0.587	NPC212144
Remote Similarity	0.5738	NPC3547
Remote Similarity	0.5714	NPC159089
Remote Similarity	0.5686	NPC222792
Remote Similarity	0.5686	NPC316217
Remote Similarity	0.5625	NPC307027
Remote Similarity	0.5625	NPC469921
Remote Similarity	0.5614	NPC476469
Remote Similarity	0.56	NPC109026

Drug Structure

NPD9122 OpenBabel08211713152D 29 21 0 0 0 0 0 0 0 0999 V2000 3.3158 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -3.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -3.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -2.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -3.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -4.9737 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5526 -3.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -4.1249 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3586 -0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -0.5526 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4211 -2.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 0.5471 0.0000 Li 0 3 0 0 0 15 0 0 0 0 0 0 11.5656 -6.0789 0.0000 Li 0 3 0 0 0 15 0 0 0 0 0 0 9.3551 -6.0789 0.0000 Li 0 3 0 0 0 15 0 0 0 0 0 0 0.5526 -7.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 -6.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3122 -1.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3122 -3.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 -1.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -7.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -7.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 -6.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -6.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2694 -0.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3551 -0.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2694 -3.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3551 -3.3158 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 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 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
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