NPASS drugs

Drug Information

Drug ID:	NPD8959
Drug Name:	Gluconolactone
Molecular Formula:	C6H10O6
Canonical SMILES:	OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
Standard InCHIKey:	PHOQVHQSTUBQQK-SQOUGZDYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8959

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	615
0.1-0.2	4725
0.2-0.3	11771
0.3-0.4	8556
0.4-0.5	4284
0.5-0.6	791
0.6-0.7	120
0.7-0.8	20
0.8-0.85	1
0.85-0.9	2
0.9-0.95	4
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	1.0	NPC220922
High Similarity	0.9273	NPC293692
High Similarity	0.9138	NPC258690
High Similarity	0.9138	NPC317651
High Similarity	0.9057	NPC277878
High Similarity	0.8889	NPC196612
High Similarity	0.8548	NPC32148
Intermediate Similarity	0.8	NPC323945
Intermediate Similarity	0.7963	NPC172086
Intermediate Similarity	0.7963	NPC247546
Intermediate Similarity	0.7869	NPC320296
Intermediate Similarity	0.7818	NPC46254
Intermediate Similarity	0.7407	NPC242655
Intermediate Similarity	0.7407	NPC38891
Intermediate Similarity	0.7344	NPC268243
Intermediate Similarity	0.7288	NPC19676
Intermediate Similarity	0.7288	NPC323401
Intermediate Similarity	0.7258	NPC320032
Intermediate Similarity	0.7213	NPC198377
Intermediate Similarity	0.717	NPC35661
Intermediate Similarity	0.7167	NPC6883
Intermediate Similarity	0.7097	NPC61567
Intermediate Similarity	0.7091	NPC270088
Intermediate Similarity	0.7077	NPC325773
Intermediate Similarity	0.7037	NPC313565
Intermediate Similarity	0.7037	NPC228782
Intermediate Similarity	0.7037	NPC259982
Intermediate Similarity	0.7	NPC65985
Remote Similarity	0.6984	NPC322855
Remote Similarity	0.6984	NPC179624
Remote Similarity	0.6981	NPC266553
Remote Similarity	0.6935	NPC3547
Remote Similarity	0.6912	NPC53879
Remote Similarity	0.6912	NPC57788
Remote Similarity	0.6909	NPC70756
Remote Similarity	0.6909	NPC320240
Remote Similarity	0.6875	NPC17935
Remote Similarity	0.6866	NPC12040
Remote Similarity	0.6866	NPC76881
Remote Similarity	0.6852	NPC24751
Remote Similarity	0.6852	NPC121018
Remote Similarity	0.6852	NPC19044
Remote Similarity	0.6852	NPC100742
Remote Similarity	0.6852	NPC97444
Remote Similarity	0.6852	NPC192402
Remote Similarity	0.6806	NPC125164
Remote Similarity	0.6774	NPC68743
Remote Similarity	0.6774	NPC60830
Remote Similarity	0.6757	NPC474003
Remote Similarity	0.6712	NPC473948
Remote Similarity	0.6667	NPC206601
Remote Similarity	0.6667	NPC21209
Remote Similarity	0.6667	NPC285364
Remote Similarity	0.6667	NPC165846
Remote Similarity	0.6667	NPC92246
Remote Similarity	0.6667	NPC199857
Remote Similarity	0.6667	NPC176017
Remote Similarity	0.6667	NPC289758
Remote Similarity	0.6667	NPC69445
Remote Similarity	0.6667	NPC73906
Remote Similarity	0.6667	NPC255377
Remote Similarity	0.6613	NPC23155
Remote Similarity	0.6613	NPC469937
Remote Similarity	0.6613	NPC320588
Remote Similarity	0.6613	NPC53463
Remote Similarity	0.661	NPC293378
Remote Similarity	0.6571	NPC250619
Remote Similarity	0.6571	NPC50228
Remote Similarity	0.6571	NPC97736
Remote Similarity	0.6552	NPC277475
Remote Similarity	0.6552	NPC321087
Remote Similarity	0.6528	NPC96322
Remote Similarity	0.6479	NPC241265
Remote Similarity	0.6479	NPC211428
Remote Similarity	0.6479	NPC285003
Remote Similarity	0.6441	NPC14144
Remote Similarity	0.6429	NPC469925
Remote Similarity	0.6379	NPC133771
Remote Similarity	0.6364	NPC320331
Remote Similarity	0.6333	NPC299781
Remote Similarity	0.6333	NPC157193
Remote Similarity	0.6333	NPC328954
Remote Similarity	0.6333	NPC282143
Remote Similarity	0.6333	NPC42503
Remote Similarity	0.6316	NPC29721
Remote Similarity	0.6301	NPC185419
Remote Similarity	0.6301	NPC184550
Remote Similarity	0.623	NPC323574
Remote Similarity	0.6216	NPC169085
Remote Similarity	0.6216	NPC291228
Remote Similarity	0.6216	NPC308096
Remote Similarity	0.6216	NPC9763
Remote Similarity	0.6216	NPC225748
Remote Similarity	0.6216	NPC163812
Remote Similarity	0.6216	NPC206823
Remote Similarity	0.6216	NPC39266
Remote Similarity	0.6203	NPC297440
Remote Similarity	0.6184	NPC190400
Remote Similarity	0.6184	NPC49392
Remote Similarity	0.6176	NPC10659
Remote Similarity	0.6167	NPC131770
Remote Similarity	0.6167	NPC200618
Remote Similarity	0.6164	NPC321873
Remote Similarity	0.614	NPC317182
Remote Similarity	0.614	NPC291502
Remote Similarity	0.614	NPC213159
Remote Similarity	0.614	NPC298699
Remote Similarity	0.614	NPC86191
Remote Similarity	0.614	NPC134252
Remote Similarity	0.6129	NPC326533
Remote Similarity	0.6129	NPC233726
Remote Similarity	0.6129	NPC23134
Remote Similarity	0.6129	NPC124963
Remote Similarity	0.6119	NPC470363
Remote Similarity	0.6104	NPC83108
Remote Similarity	0.6104	NPC214030
Remote Similarity	0.6098	NPC51267
Remote Similarity	0.6087	NPC235788
Remote Similarity	0.6053	NPC228411
Remote Similarity	0.6038	NPC192065
Remote Similarity	0.6038	NPC317203
Remote Similarity	0.6038	NPC293908
Remote Similarity	0.6038	NPC86412
Remote Similarity	0.6038	NPC66052
Remote Similarity	0.6038	NPC325034
Remote Similarity	0.6034	NPC319680
Remote Similarity	0.6027	NPC28526
Remote Similarity	0.6026	NPC470014
Remote Similarity	0.6	NPC473699
Remote Similarity	0.6	NPC88638
Remote Similarity	0.6	NPC475232
Remote Similarity	0.6	NPC474100
Remote Similarity	0.6	NPC173328
Remote Similarity	0.6	NPC476087
Remote Similarity	0.6	NPC473775
Remote Similarity	0.6	NPC252918
Remote Similarity	0.6	NPC475270
Remote Similarity	0.6	NPC477347
Remote Similarity	0.6	NPC230789
Remote Similarity	0.6	NPC326957
Remote Similarity	0.6	NPC475327
Remote Similarity	0.6	NPC51249
Remote Similarity	0.6	NPC475667
Remote Similarity	0.6	NPC269318
Remote Similarity	0.6	NPC186992
Remote Similarity	0.6	NPC475260
Remote Similarity	0.6	NPC297768
Remote Similarity	0.6	NPC238056
Remote Similarity	0.5976	NPC115995
Remote Similarity	0.5974	NPC477350
Remote Similarity	0.5972	NPC286842
Remote Similarity	0.5968	NPC90904
Remote Similarity	0.5952	NPC314364
Remote Similarity	0.5938	NPC246558
Remote Similarity	0.5938	NPC89145
Remote Similarity	0.5938	NPC314821
Remote Similarity	0.5938	NPC130683
Remote Similarity	0.5938	NPC317501
Remote Similarity	0.5938	NPC145112
Remote Similarity	0.5938	NPC157514
Remote Similarity	0.5938	NPC242073
Remote Similarity	0.5938	NPC269166
Remote Similarity	0.5938	NPC67660
Remote Similarity	0.5938	NPC323361
Remote Similarity	0.5938	NPC107914
Remote Similarity	0.5938	NPC317626
Remote Similarity	0.5938	NPC58629
Remote Similarity	0.5938	NPC165198
Remote Similarity	0.5932	NPC207656
Remote Similarity	0.5932	NPC107091
Remote Similarity	0.593	NPC65359
Remote Similarity	0.593	NPC274075
Remote Similarity	0.5926	NPC5505
Remote Similarity	0.5926	NPC103612
Remote Similarity	0.5926	NPC24967
Remote Similarity	0.5926	NPC159089
Remote Similarity	0.5915	NPC471760
Remote Similarity	0.5915	NPC471761
Remote Similarity	0.5915	NPC190418
Remote Similarity	0.5915	NPC469926
Remote Similarity	0.5897	NPC110813
Remote Similarity	0.5897	NPC476782
Remote Similarity	0.5897	NPC216883
Remote Similarity	0.5897	NPC476783
Remote Similarity	0.5897	NPC476781
Remote Similarity	0.5893	NPC94368
Remote Similarity	0.589	NPC82315
Remote Similarity	0.5882	NPC475821
Remote Similarity	0.5873	NPC287811
Remote Similarity	0.5873	NPC100096
Remote Similarity	0.5862	NPC469627
Remote Similarity	0.5854	NPC60849
Remote Similarity	0.5854	NPC472352
Remote Similarity	0.5854	NPC477332
Remote Similarity	0.5846	NPC303727
Remote Similarity	0.5846	NPC289979
Remote Similarity	0.5843	NPC322188
Remote Similarity	0.5833	NPC241949
Remote Similarity	0.5824	NPC253995
Remote Similarity	0.5823	NPC477329

Drug Structure

External Identifiers

TTD
DrugBank	DB04564
ChEMBL	CHEMBL1200829
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04332
PubChem CID
ChEBI	16217
CAS Number	90-80-2

Drug Properties

Molecular Weight	178.05
ALogP	-2.229
MLogP	1.46
XLogP	-1.203
HDA	6
HBD	4
Rotatable Bonds	5
TPSA	107.22
RO5 Violation	0