NPASS drugs

Drug Information

Drug ID:	NPD9032
Drug Name:	Glucosamine
Molecular Formula:	C6H13NO5
Canonical SMILES:	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)N
Standard InCHI:	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1
Standard InCHIKey:	MSWZFWKMSRAUBD-IVMDWMLBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD9032

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	107
0.1-0.2	9368
0.2-0.3	15344
0.3-0.4	4916
0.4-0.5	776
0.5-0.6	221
0.6-0.7	105
0.7-0.8	44
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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	NPC129100
High Similarity	1.0	NPC322801
High Similarity	1.0	NPC291650
Intermediate Similarity	0.8382	NPC223174
Intermediate Similarity	0.8382	NPC327486
Intermediate Similarity	0.8382	NPC327753
Intermediate Similarity	0.8356	NPC318258
Intermediate Similarity	0.8133	NPC315969
Intermediate Similarity	0.8026	NPC263058
Intermediate Similarity	0.7867	NPC70574
Intermediate Similarity	0.7867	NPC83248
Intermediate Similarity	0.7867	NPC100204
Intermediate Similarity	0.7792	NPC165119
Intermediate Similarity	0.7733	NPC98750
Intermediate Similarity	0.7662	NPC36927
Intermediate Similarity	0.7662	NPC271772
Intermediate Similarity	0.7625	NPC313552
Intermediate Similarity	0.76	NPC314772
Intermediate Similarity	0.76	NPC314968
Intermediate Similarity	0.7536	NPC315980
Intermediate Similarity	0.7531	NPC477060
Intermediate Similarity	0.7531	NPC43850
Intermediate Similarity	0.7531	NPC314007
Intermediate Similarity	0.7531	NPC314408
Intermediate Similarity	0.7531	NPC123746
Intermediate Similarity	0.7531	NPC214376
Intermediate Similarity	0.7531	NPC470282
Intermediate Similarity	0.75	NPC316807
Intermediate Similarity	0.7407	NPC306838
Intermediate Similarity	0.7353	NPC150680
Intermediate Similarity	0.7353	NPC2432
Intermediate Similarity	0.7353	NPC218150
Intermediate Similarity	0.7353	NPC22774
Intermediate Similarity	0.7353	NPC69669
Intermediate Similarity	0.7353	NPC306462
Intermediate Similarity	0.7349	NPC176381
Intermediate Similarity	0.7349	NPC195969
Intermediate Similarity	0.7143	NPC198341
Intermediate Similarity	0.7143	NPC471780
Intermediate Similarity	0.7143	NPC471892
Intermediate Similarity	0.7143	NPC75435
Intermediate Similarity	0.7143	NPC223386
Intermediate Similarity	0.7143	NPC142290
Intermediate Similarity	0.7093	NPC315334
Intermediate Similarity	0.7073	NPC83839
Intermediate Similarity	0.7051	NPC150557
Intermediate Similarity	0.7042	NPC303798
Intermediate Similarity	0.7042	NPC286851
Intermediate Similarity	0.7027	NPC285014
Intermediate Similarity	0.7027	NPC28959
Intermediate Similarity	0.7027	NPC137554
Intermediate Similarity	0.7027	NPC299603
Intermediate Similarity	0.7027	NPC255535
Remote Similarity	0.6951	NPC125253
Remote Similarity	0.6951	NPC253975
Remote Similarity	0.6951	NPC192025
Remote Similarity	0.6932	NPC330590
Remote Similarity	0.6912	NPC143809
Remote Similarity	0.6912	NPC290106
Remote Similarity	0.6912	NPC76726
Remote Similarity	0.6912	NPC193593
Remote Similarity	0.6885	NPC199857
Remote Similarity	0.6885	NPC255377
Remote Similarity	0.6885	NPC285364
Remote Similarity	0.6885	NPC176017
Remote Similarity	0.6885	NPC165846
Remote Similarity	0.6885	NPC69445
Remote Similarity	0.6885	NPC73906
Remote Similarity	0.6885	NPC289758
Remote Similarity	0.6885	NPC21209
Remote Similarity	0.6885	NPC92246
Remote Similarity	0.6875	NPC471420
Remote Similarity	0.6849	NPC471418
Remote Similarity	0.6806	NPC69798
Remote Similarity	0.6806	NPC473952
Remote Similarity	0.6806	NPC116377
Remote Similarity	0.6806	NPC101746
Remote Similarity	0.6806	NPC77191
Remote Similarity	0.6774	NPC321087
Remote Similarity	0.6774	NPC277475
Remote Similarity	0.6757	NPC268922
Remote Similarity	0.6714	NPC62507
Remote Similarity	0.6714	NPC8087
Remote Similarity	0.6667	NPC14144
Remote Similarity	0.6667	NPC170172
Remote Similarity	0.663	NPC471628
Remote Similarity	0.663	NPC315036
Remote Similarity	0.663	NPC56298
Remote Similarity	0.6628	NPC470284
Remote Similarity	0.662	NPC17455
Remote Similarity	0.6591	NPC328646
Remote Similarity	0.6579	NPC476696
Remote Similarity	0.6579	NPC476695
Remote Similarity	0.6579	NPC476694
Remote Similarity	0.6562	NPC42503
Remote Similarity	0.6562	NPC299781
Remote Similarity	0.6562	NPC282143
Remote Similarity	0.6562	NPC157193
Remote Similarity	0.6557	NPC320240
Remote Similarity	0.6557	NPC70756
Remote Similarity	0.6522	NPC204709
Remote Similarity	0.6479	NPC30126
Remote Similarity	0.6479	NPC57846
Remote Similarity	0.6479	NPC474014
Remote Similarity	0.6462	NPC323574
Remote Similarity	0.6456	NPC244539
Remote Similarity	0.6447	NPC473710
Remote Similarity	0.6447	NPC475694
Remote Similarity	0.6438	NPC474928
Remote Similarity	0.6421	NPC221148
Remote Similarity	0.6404	NPC208537
Remote Similarity	0.6404	NPC270005
Remote Similarity	0.6393	NPC291502
Remote Similarity	0.6393	NPC317182
Remote Similarity	0.6393	NPC298699
Remote Similarity	0.6393	NPC134252
Remote Similarity	0.6393	NPC213159
Remote Similarity	0.6393	NPC86191
Remote Similarity	0.6377	NPC8979
Remote Similarity	0.6375	NPC313762
Remote Similarity	0.6364	NPC124963
Remote Similarity	0.6364	NPC326533
Remote Similarity	0.6364	NPC23134
Remote Similarity	0.6364	NPC233726
Remote Similarity	0.6353	NPC476523
Remote Similarity	0.6338	NPC143326
Remote Similarity	0.6301	NPC471419
Remote Similarity	0.6301	NPC163134
Remote Similarity	0.6282	NPC474468
Remote Similarity	0.6264	NPC470283
Remote Similarity	0.625	NPC292345
Remote Similarity	0.6224	NPC317534
Remote Similarity	0.6184	NPC171850
Remote Similarity	0.6184	NPC34291
Remote Similarity	0.6184	NPC126664
Remote Similarity	0.6176	NPC246558
Remote Similarity	0.6176	NPC157514
Remote Similarity	0.6176	NPC317501
Remote Similarity	0.6176	NPC165198
Remote Similarity	0.6176	NPC107914
Remote Similarity	0.6176	NPC317626
Remote Similarity	0.6176	NPC130683
Remote Similarity	0.6176	NPC67660
Remote Similarity	0.6176	NPC323361
Remote Similarity	0.6176	NPC89145
Remote Similarity	0.6176	NPC58629
Remote Similarity	0.6176	NPC145112
Remote Similarity	0.6176	NPC269166
Remote Similarity	0.6176	NPC242073
Remote Similarity	0.6176	NPC314821
Remote Similarity	0.6143	NPC10262
Remote Similarity	0.6143	NPC65832
Remote Similarity	0.6143	NPC311668
Remote Similarity	0.6087	NPC303727
Remote Similarity	0.6066	NPC266553
Remote Similarity	0.604	NPC121479
Remote Similarity	0.604	NPC57436
Remote Similarity	0.6032	NPC29721
Remote Similarity	0.5974	NPC316445
Remote Similarity	0.5957	NPC160066
Remote Similarity	0.5915	NPC148424
Remote Similarity	0.589	NPC68974
Remote Similarity	0.5882	NPC219340
Remote Similarity	0.5876	NPC42320
Remote Similarity	0.5876	NPC188453
Remote Similarity	0.5873	NPC320189
Remote Similarity	0.587	NPC61894
Remote Similarity	0.587	NPC475603
Remote Similarity	0.5867	NPC88898
Remote Similarity	0.5867	NPC106216
Remote Similarity	0.5865	NPC241597
Remote Similarity	0.5833	NPC472025
Remote Similarity	0.5833	NPC219040
Remote Similarity	0.5833	NPC315170
Remote Similarity	0.5797	NPC123814
Remote Similarity	0.5789	NPC233034
Remote Similarity	0.5765	NPC314762
Remote Similarity	0.5758	NPC230789
Remote Similarity	0.5758	NPC314398
Remote Similarity	0.5758	NPC252918
Remote Similarity	0.5758	NPC239705
Remote Similarity	0.5758	NPC314413
Remote Similarity	0.5755	NPC313813
Remote Similarity	0.5753	NPC322855
Remote Similarity	0.5753	NPC290179
Remote Similarity	0.5753	NPC34877
Remote Similarity	0.5753	NPC320032
Remote Similarity	0.5753	NPC317023
Remote Similarity	0.5753	NPC233364
Remote Similarity	0.5753	NPC471421
Remote Similarity	0.573	NPC469363
Remote Similarity	0.5714	NPC272396
Remote Similarity	0.57	NPC322449
Remote Similarity	0.57	NPC92874
Remote Similarity	0.57	NPC62845
Remote Similarity	0.57	NPC189854
Remote Similarity	0.57	NPC166242
Remote Similarity	0.5696	NPC223893
Remote Similarity	0.5694	NPC293551
Remote Similarity	0.5672	NPC96966

Drug Structure

External Identifiers

TTD	DAP001097
DrugBank	DB01296
ChEMBL	CHEMBL493287
IUPHAR/BPS
PharmaGKB	PA164747613
KEGG Drug
PubChem CID
ChEBI	47977
CAS Number	3416-24-8

Drug Properties

Molecular Weight	179.08
ALogP	-2.803
MLogP	1.46
XLogP	-1.764
HDA	6
HBD	5
Rotatable Bonds	6
TPSA	116.17
RO5 Violation	0