NPASS drugs

Drug Information

Drug ID:	NPD1447
Drug Name:	Hyaluronate
Molecular Formula:	C14H23NO11
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(=O)O)O)[C@@H](C[C@@H]1O)N=C(O)C
Standard InCHI:	InChI=1S/C14H23NO11/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22)/t5-,6+,7-,8-,9-,10+,11+,13-,14+/m1/s1
Standard InCHIKey:	WCDDVEOXEIYWFB-VXORFPGASA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1447

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	132
0.1-0.2	3029
0.2-0.3	14170
0.3-0.4	9656
0.4-0.5	3215
0.5-0.6	590
0.6-0.7	83
0.7-0.8	12
0.8-0.85	3
0.85-0.9	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8454	NPC188453
Intermediate Similarity	0.8454	NPC42320
Intermediate Similarity	0.8261	NPC292345
Intermediate Similarity	0.7955	NPC316807
Intermediate Similarity	0.7818	NPC305261
Intermediate Similarity	0.7629	NPC270005
Intermediate Similarity	0.7629	NPC208537
Intermediate Similarity	0.7475	NPC470283
Intermediate Similarity	0.7442	NPC327753
Intermediate Similarity	0.7442	NPC327486
Intermediate Similarity	0.7442	NPC223174
Intermediate Similarity	0.7209	NPC32148
Intermediate Similarity	0.7143	NPC470284
Intermediate Similarity	0.7037	NPC137453
Intermediate Similarity	0.701	NPC83839
Remote Similarity	0.6981	NPC227622
Remote Similarity	0.6916	NPC221148
Remote Similarity	0.6809	NPC150557
Remote Similarity	0.6789	NPC475918
Remote Similarity	0.6765	NPC328646
Remote Similarity	0.6744	NPC317651
Remote Similarity	0.6744	NPC258690
Remote Similarity	0.6737	NPC318258
Remote Similarity	0.6667	NPC471420
Remote Similarity	0.6591	NPC76881
Remote Similarity	0.6591	NPC12040
Remote Similarity	0.6571	NPC330590
Remote Similarity	0.6566	NPC192025
Remote Similarity	0.6566	NPC253975
Remote Similarity	0.6566	NPC476523
Remote Similarity	0.6566	NPC125253
Remote Similarity	0.6562	NPC70574
Remote Similarity	0.6526	NPC314968
Remote Similarity	0.6526	NPC314772
Remote Similarity	0.6509	NPC160066
Remote Similarity	0.6458	NPC98750
Remote Similarity	0.6429	NPC36927
Remote Similarity	0.6429	NPC271772
Remote Similarity	0.6393	NPC284651
Remote Similarity	0.6389	NPC474952
Remote Similarity	0.6374	NPC250619
Remote Similarity	0.6374	NPC50228
Remote Similarity	0.6374	NPC97736
Remote Similarity	0.6373	NPC470282
Remote Similarity	0.6364	NPC268243
Remote Similarity	0.6333	NPC322801
Remote Similarity	0.6333	NPC291650
Remote Similarity	0.6333	NPC129100
Remote Similarity	0.6304	NPC285003
Remote Similarity	0.6304	NPC241265
Remote Similarity	0.6304	NPC211428
Remote Similarity	0.6279	NPC320032
Remote Similarity	0.6279	NPC145899
Remote Similarity	0.6275	NPC306838
Remote Similarity	0.6263	NPC315969
Remote Similarity	0.6224	NPC100204
Remote Similarity	0.6224	NPC83248
Remote Similarity	0.6214	NPC477060
Remote Similarity	0.6214	NPC123746
Remote Similarity	0.6214	NPC314408
Remote Similarity	0.6214	NPC314007
Remote Similarity	0.6214	NPC43850
Remote Similarity	0.6202	NPC75318
Remote Similarity	0.62	NPC165119
Remote Similarity	0.62	NPC263058
Remote Similarity	0.6183	NPC243680
Remote Similarity	0.6183	NPC200788
Remote Similarity	0.618	NPC325773
Remote Similarity	0.6179	NPC325750
Remote Similarity	0.6163	NPC220922
Remote Similarity	0.614	NPC59589
Remote Similarity	0.6132	NPC475603
Remote Similarity	0.6132	NPC61894
Remote Similarity	0.6124	NPC76999
Remote Similarity	0.6122	NPC473984
Remote Similarity	0.6117	NPC313552
Remote Similarity	0.6105	NPC9763
Remote Similarity	0.6105	NPC169085
Remote Similarity	0.6105	NPC225748
Remote Similarity	0.6105	NPC163812
Remote Similarity	0.6105	NPC206823
Remote Similarity	0.6105	NPC39266
Remote Similarity	0.6098	NPC94319
Remote Similarity	0.6095	NPC195969
Remote Similarity	0.6095	NPC176381
Remote Similarity	0.6092	NPC322855
Remote Similarity	0.609	NPC82931
Remote Similarity	0.609	NPC210729
Remote Similarity	0.609	NPC172365
Remote Similarity	0.6087	NPC206601
Remote Similarity	0.6058	NPC214376
Remote Similarity	0.6047	NPC119794
Remote Similarity	0.6047	NPC73829
Remote Similarity	0.6	NPC313342
Remote Similarity	0.6	NPC313333
Remote Similarity	0.6	NPC477072
Remote Similarity	0.6	NPC314451
Remote Similarity	0.6	NPC314512
Remote Similarity	0.598	NPC155670
Remote Similarity	0.598	NPC95478
Remote Similarity	0.598	NPC145748
Remote Similarity	0.5969	NPC475472
Remote Similarity	0.5962	NPC477728
Remote Similarity	0.5957	NPC477642
Remote Similarity	0.5956	NPC475892
Remote Similarity	0.5954	NPC280941
Remote Similarity	0.5954	NPC235772
Remote Similarity	0.5943	NPC39290
Remote Similarity	0.5943	NPC159369
Remote Similarity	0.5941	NPC475270
Remote Similarity	0.5941	NPC475327
Remote Similarity	0.5941	NPC475667
Remote Similarity	0.5941	NPC173328
Remote Similarity	0.5941	NPC297768
Remote Similarity	0.5941	NPC269318
Remote Similarity	0.5941	NPC476087
Remote Similarity	0.5941	NPC186992
Remote Similarity	0.5941	NPC238056
Remote Similarity	0.5941	NPC477347
Remote Similarity	0.5926	NPC315334
Remote Similarity	0.5922	NPC227051
Remote Similarity	0.592	NPC314629
Remote Similarity	0.5918	NPC477350
Remote Similarity	0.5913	NPC201128
Remote Similarity	0.5909	NPC472430
Remote Similarity	0.5906	NPC314282
Remote Similarity	0.5893	NPC315036
Remote Similarity	0.5882	NPC47135
Remote Similarity	0.5882	NPC475584
Remote Similarity	0.5882	NPC1111
Remote Similarity	0.5882	NPC475152
Remote Similarity	0.5882	NPC475394
Remote Similarity	0.5882	NPC261750
Remote Similarity	0.5878	NPC318142
Remote Similarity	0.587	NPC190418
Remote Similarity	0.587	NPC471761
Remote Similarity	0.587	NPC471760
Remote Similarity	0.5859	NPC476782
Remote Similarity	0.5859	NPC216883
Remote Similarity	0.5859	NPC476783
Remote Similarity	0.5859	NPC476781
Remote Similarity	0.5854	NPC313802
Remote Similarity	0.5854	NPC477515
Remote Similarity	0.5854	NPC67917
Remote Similarity	0.5854	NPC314268
Remote Similarity	0.5851	NPC473985
Remote Similarity	0.5851	NPC474299
Remote Similarity	0.5851	NPC474298
Remote Similarity	0.5851	NPC28348
Remote Similarity	0.5851	NPC475808
Remote Similarity	0.5833	NPC477643
Remote Similarity	0.5833	NPC185419
Remote Similarity	0.5833	NPC184550
Remote Similarity	0.5833	NPC472428
Remote Similarity	0.5833	NPC320865
Remote Similarity	0.5833	NPC477641
Remote Similarity	0.5825	NPC60849
Remote Similarity	0.5825	NPC472352
Remote Similarity	0.5825	NPC477332
Remote Similarity	0.5824	NPC145658
Remote Similarity	0.582	NPC6531
Remote Similarity	0.5814	NPC316205
Remote Similarity	0.5814	NPC303727
Remote Similarity	0.5814	NPC315387
Remote Similarity	0.58	NPC113745
Remote Similarity	0.58	NPC146380
Remote Similarity	0.58	NPC475425
Remote Similarity	0.58	NPC477325
Remote Similarity	0.58	NPC281563
Remote Similarity	0.58	NPC477326
Remote Similarity	0.58	NPC477328
Remote Similarity	0.58	NPC109887
Remote Similarity	0.58	NPC477320
Remote Similarity	0.58	NPC477330
Remote Similarity	0.58	NPC477329
Remote Similarity	0.58	NPC477323
Remote Similarity	0.5795	NPC293692
Remote Similarity	0.5794	NPC477729
Remote Similarity	0.5785	NPC259586
Remote Similarity	0.5778	NPC265908
Remote Similarity	0.5773	NPC291228
Remote Similarity	0.5773	NPC308096
Remote Similarity	0.5766	NPC189629
Remote Similarity	0.5758	NPC472594
Remote Similarity	0.5755	NPC52533
Remote Similarity	0.5752	NPC206711
Remote Similarity	0.5752	NPC56298
Remote Similarity	0.5752	NPC225978
Remote Similarity	0.5752	NPC271207
Remote Similarity	0.5752	NPC255175
Remote Similarity	0.5752	NPC471628
Remote Similarity	0.575	NPC60432
Remote Similarity	0.5748	NPC204639
Remote Similarity	0.5743	NPC85759
Remote Similarity	0.5743	NPC146992
Remote Similarity	0.5743	NPC477344
Remote Similarity	0.5743	NPC158302
Remote Similarity	0.5743	NPC22742
Remote Similarity	0.5743	NPC477346
Remote Similarity	0.5743	NPC294748

Drug Structure

NPD1447 OpenBabel08211700192D 33 34 0 0 1 0 0 0 0 0999 V2000 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 3 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 1 0 0 0 6 7 1 0 0 0 0 6 18 1 1 0 0 0 7 3 1 6 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 1 0 0 0 9 13 1 0 0 0 0 9 20 1 6 0 0 0 10 11 1 0 0 0 0 10 26 1 6 0 0 0 11 12 1 1 0 0 0 11 25 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 1 0 0 0 13 25 1 0 0 0 0 14 24 1 0 0 0 0 14 26 1 6 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	381.13
ALogP	-3.6589
MLogP	1.68
XLogP	-2.641
HDA	12
HBD	7
Rotatable Bonds	13
TPSA	198.73
RO5 Violation	2