NPASS drugs

Drug Information

Drug ID:	NPD9034
Drug Name:	Glucosamine Sulfate
Molecular Formula:	C6H13NO8S
Canonical SMILES:	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)NS(=O)(=O)O
Standard InCHI:	InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1
Standard InCHIKey:	PRDZVHCOEWJPOB-IVMDWMLBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9034

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	143
0.1-0.2	10625
0.2-0.3	14904
0.3-0.4	4290
0.4-0.5	604
0.5-0.6	214
0.6-0.7	80
0.7-0.8	27
0.8-0.85	0
0.85-0.9	0
0.9-0.95	3
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
High Similarity	0.9104	NPC129100
High Similarity	0.9104	NPC322801
High Similarity	0.9104	NPC291650
Intermediate Similarity	0.7949	NPC318258
Intermediate Similarity	0.7703	NPC223174
Intermediate Similarity	0.7703	NPC327753
Intermediate Similarity	0.7703	NPC327486
Intermediate Similarity	0.7531	NPC315969
Intermediate Similarity	0.75	NPC83248
Intermediate Similarity	0.75	NPC70574
Intermediate Similarity	0.75	NPC100204
Intermediate Similarity	0.7439	NPC165119
Intermediate Similarity	0.7439	NPC263058
Intermediate Similarity	0.7375	NPC98750
Intermediate Similarity	0.7317	NPC36927
Intermediate Similarity	0.7317	NPC271772
Intermediate Similarity	0.7294	NPC313552
Intermediate Similarity	0.7209	NPC314007
Intermediate Similarity	0.7209	NPC214376
Intermediate Similarity	0.7209	NPC314408
Intermediate Similarity	0.7209	NPC43850
Intermediate Similarity	0.7209	NPC477060
Intermediate Similarity	0.7209	NPC470282
Intermediate Similarity	0.7209	NPC123746
Intermediate Similarity	0.716	NPC316807
Intermediate Similarity	0.7093	NPC306838
Intermediate Similarity	0.7045	NPC176381
Intermediate Similarity	0.7045	NPC195969
Intermediate Similarity	0.7037	NPC314968
Intermediate Similarity	0.7037	NPC314772
Remote Similarity	0.6933	NPC315980
Remote Similarity	0.6813	NPC315334
Remote Similarity	0.6782	NPC83839
Remote Similarity	0.6757	NPC2432
Remote Similarity	0.6757	NPC306462
Remote Similarity	0.6757	NPC218150
Remote Similarity	0.6757	NPC69669
Remote Similarity	0.6757	NPC150680
Remote Similarity	0.6757	NPC22774
Remote Similarity	0.6747	NPC150557
Remote Similarity	0.6667	NPC192025
Remote Similarity	0.6667	NPC330590
Remote Similarity	0.6667	NPC253975
Remote Similarity	0.6667	NPC125253
Remote Similarity	0.6588	NPC471420
Remote Similarity	0.6579	NPC471892
Remote Similarity	0.6579	NPC223386
Remote Similarity	0.6579	NPC471780
Remote Similarity	0.6579	NPC142290
Remote Similarity	0.6579	NPC75435
Remote Similarity	0.6579	NPC198341
Remote Similarity	0.65	NPC137554
Remote Similarity	0.65	NPC255535
Remote Similarity	0.65	NPC299603
Remote Similarity	0.65	NPC28959
Remote Similarity	0.65	NPC285014
Remote Similarity	0.6494	NPC303798
Remote Similarity	0.6494	NPC286851
Remote Similarity	0.6392	NPC315036
Remote Similarity	0.6374	NPC470284
Remote Similarity	0.6351	NPC290106
Remote Similarity	0.6351	NPC193593
Remote Similarity	0.6351	NPC143809
Remote Similarity	0.6351	NPC76726
Remote Similarity	0.6344	NPC328646
Remote Similarity	0.6329	NPC471418
Remote Similarity	0.6282	NPC77191
Remote Similarity	0.6282	NPC101746
Remote Similarity	0.6282	NPC473952
Remote Similarity	0.6282	NPC116377
Remote Similarity	0.6282	NPC69798
Remote Similarity	0.6269	NPC255377
Remote Similarity	0.6269	NPC21209
Remote Similarity	0.6269	NPC69445
Remote Similarity	0.6269	NPC92246
Remote Similarity	0.6269	NPC165846
Remote Similarity	0.6269	NPC289758
Remote Similarity	0.6269	NPC176017
Remote Similarity	0.6269	NPC73906
Remote Similarity	0.6269	NPC199857
Remote Similarity	0.6269	NPC285364
Remote Similarity	0.625	NPC268922
Remote Similarity	0.6224	NPC471628
Remote Similarity	0.6224	NPC56298
Remote Similarity	0.6207	NPC219340
Remote Similarity	0.6184	NPC8087
Remote Similarity	0.6184	NPC62507
Remote Similarity	0.6176	NPC321087
Remote Similarity	0.6176	NPC277475
Remote Similarity	0.617	NPC208537
Remote Similarity	0.617	NPC270005
Remote Similarity	0.6133	NPC170172
Remote Similarity	0.6111	NPC476523
Remote Similarity	0.6104	NPC17455
Remote Similarity	0.6098	NPC476695
Remote Similarity	0.6098	NPC476694
Remote Similarity	0.6098	NPC476696
Remote Similarity	0.6087	NPC14144
Remote Similarity	0.6056	NPC326533
Remote Similarity	0.6042	NPC470283
Remote Similarity	0.604	NPC221148
Remote Similarity	0.6024	NPC474468
Remote Similarity	0.6022	NPC292345
Remote Similarity	0.6019	NPC317534
Remote Similarity	0.6	NPC299781
Remote Similarity	0.6	NPC42503
Remote Similarity	0.6	NPC244539
Remote Similarity	0.6	NPC282143
Remote Similarity	0.6	NPC204709
Remote Similarity	0.6	NPC157193
Remote Similarity	0.5976	NPC475694
Remote Similarity	0.5976	NPC473710
Remote Similarity	0.5974	NPC474014
Remote Similarity	0.5974	NPC30126
Remote Similarity	0.5974	NPC57846
Remote Similarity	0.597	NPC70756
Remote Similarity	0.597	NPC320240
Remote Similarity	0.5949	NPC474928
Remote Similarity	0.593	NPC313762
Remote Similarity	0.5915	NPC323574
Remote Similarity	0.589	NPC269166
Remote Similarity	0.589	NPC67660
Remote Similarity	0.589	NPC246558
Remote Similarity	0.589	NPC130683
Remote Similarity	0.589	NPC58629
Remote Similarity	0.589	NPC323361
Remote Similarity	0.589	NPC145112
Remote Similarity	0.589	NPC157514
Remote Similarity	0.589	NPC165198
Remote Similarity	0.589	NPC89145
Remote Similarity	0.589	NPC317626
Remote Similarity	0.589	NPC242073
Remote Similarity	0.589	NPC314821
Remote Similarity	0.589	NPC107914
Remote Similarity	0.589	NPC317501
Remote Similarity	0.5867	NPC8979
Remote Similarity	0.5849	NPC57436
Remote Similarity	0.5849	NPC121479
Remote Similarity	0.5844	NPC143326
Remote Similarity	0.5833	NPC124963
Remote Similarity	0.5833	NPC23134
Remote Similarity	0.5833	NPC233726
Remote Similarity	0.5823	NPC471419
Remote Similarity	0.5823	NPC163134
Remote Similarity	0.5821	NPC213159
Remote Similarity	0.5821	NPC317182
Remote Similarity	0.5821	NPC291502
Remote Similarity	0.5821	NPC134252
Remote Similarity	0.5821	NPC86191
Remote Similarity	0.5821	NPC298699
Remote Similarity	0.5811	NPC303727
Remote Similarity	0.5758	NPC160066
Remote Similarity	0.5732	NPC126664
Remote Similarity	0.5732	NPC34291
Remote Similarity	0.5732	NPC171850
Remote Similarity	0.5686	NPC42320
Remote Similarity	0.5686	NPC188453
Remote Similarity	0.567	NPC475603
Remote Similarity	0.567	NPC61894
Remote Similarity	0.5658	NPC65832
Remote Similarity	0.5658	NPC311668
Remote Similarity	0.5658	NPC10262
Remote Similarity	0.5647	NPC185084
Remote Similarity	0.5644	NPC315170
Remote Similarity	0.5632	NPC62293
Remote Similarity	0.5632	NPC140327
Remote Similarity	0.5632	NPC212008
Remote Similarity	0.5632	NPC51055

Drug Structure

NPD9034 OpenBabel08211713152D 22 22 0 0 1 0 0 0 0 0999 V2000 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 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 1 8 1 0 0 0 0 2 1 1 6 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 6 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 14 16 2 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	259.04
ALogP	-3.1059
MLogP	1.02
XLogP	-2.707
HDA	9
HBD	6
Rotatable Bonds	8
TPSA	164.93
RO5 Violation	1