NPASS drugs

Drug Information

Drug ID:	NPD9445
Drug Name:
Molecular Formula:	C8H15NO6
Canonical SMILES:	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)N=C(O)C
Standard InCHI:	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1
Standard InCHIKey:	OVRNDRQMDRJTHS-RTRLPJTCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9445

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	60
0.1-0.2	6879
0.2-0.3	16415
0.3-0.4	5966
0.4-0.5	1094
0.5-0.6	285
0.6-0.7	165
0.7-0.8	17
0.8-0.85	5
0.85-0.9	1
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	NPC327753
High Similarity	1.0	NPC223174
High Similarity	1.0	NPC327486
High Similarity	0.8889	NPC316807
Intermediate Similarity	0.8493	NPC314772
Intermediate Similarity	0.8493	NPC314968
Intermediate Similarity	0.8382	NPC322801
Intermediate Similarity	0.8382	NPC129100
Intermediate Similarity	0.8382	NPC291650
Intermediate Similarity	0.7805	NPC470284
Intermediate Similarity	0.7531	NPC476523
Intermediate Similarity	0.7529	NPC208537
Intermediate Similarity	0.7529	NPC270005
Intermediate Similarity	0.7436	NPC150557
Intermediate Similarity	0.7381	NPC292345
Intermediate Similarity	0.7356	NPC470283
Intermediate Similarity	0.7342	NPC318258
Intermediate Similarity	0.725	NPC471420
Intermediate Similarity	0.716	NPC315969
Intermediate Similarity	0.7125	NPC70574
Intermediate Similarity	0.7125	NPC100204
Intermediate Similarity	0.7125	NPC83248
Intermediate Similarity	0.7079	NPC330590
Intermediate Similarity	0.7073	NPC263058
Intermediate Similarity	0.7073	NPC165119
Intermediate Similarity	0.7	NPC98750
Remote Similarity	0.6951	NPC271772
Remote Similarity	0.6951	NPC36927
Remote Similarity	0.6932	NPC475603
Remote Similarity	0.6932	NPC61894
Remote Similarity	0.6882	NPC188453
Remote Similarity	0.6882	NPC42320
Remote Similarity	0.686	NPC470282
Remote Similarity	0.6857	NPC170172
Remote Similarity	0.6744	NPC306838
Remote Similarity	0.6744	NPC313552
Remote Similarity	0.6742	NPC328646
Remote Similarity	0.6719	NPC277475
Remote Similarity	0.6719	NPC321087
Remote Similarity	0.6712	NPC471419
Remote Similarity	0.6712	NPC163134
Remote Similarity	0.6667	NPC43850
Remote Similarity	0.6667	NPC314007
Remote Similarity	0.6667	NPC314408
Remote Similarity	0.6667	NPC123746
Remote Similarity	0.6667	NPC214376
Remote Similarity	0.6667	NPC477060
Remote Similarity	0.6615	NPC14144
Remote Similarity	0.6598	NPC475918
Remote Similarity	0.6579	NPC171850
Remote Similarity	0.6579	NPC316445
Remote Similarity	0.6575	NPC145627
Remote Similarity	0.6567	NPC23134
Remote Similarity	0.6567	NPC124963
Remote Similarity	0.6567	NPC233726
Remote Similarity	0.6562	NPC73906
Remote Similarity	0.6562	NPC255377
Remote Similarity	0.6562	NPC176017
Remote Similarity	0.6562	NPC165846
Remote Similarity	0.6562	NPC92246
Remote Similarity	0.6562	NPC69445
Remote Similarity	0.6562	NPC199857
Remote Similarity	0.6562	NPC289758
Remote Similarity	0.6562	NPC21209
Remote Similarity	0.6562	NPC285364
Remote Similarity	0.6533	NPC315980
Remote Similarity	0.6531	NPC59589
Remote Similarity	0.6528	NPC143326
Remote Similarity	0.6517	NPC195969
Remote Similarity	0.6517	NPC176381
Remote Similarity	0.6515	NPC42503
Remote Similarity	0.6515	NPC299781
Remote Similarity	0.6515	NPC157193
Remote Similarity	0.6515	NPC282143
Remote Similarity	0.6444	NPC139782
Remote Similarity	0.6444	NPC43074
Remote Similarity	0.6444	NPC209047
Remote Similarity	0.6444	NPC242503
Remote Similarity	0.6444	NPC74672
Remote Similarity	0.6437	NPC83839
Remote Similarity	0.6374	NPC263545
Remote Similarity	0.6374	NPC475125
Remote Similarity	0.6374	NPC182632
Remote Similarity	0.6374	NPC15851
Remote Similarity	0.6374	NPC186840
Remote Similarity	0.6374	NPC309898
Remote Similarity	0.6374	NPC473950
Remote Similarity	0.6374	NPC473604
Remote Similarity	0.6374	NPC473581
Remote Similarity	0.6374	NPC111567
Remote Similarity	0.6374	NPC282705
Remote Similarity	0.6364	NPC34291
Remote Similarity	0.6364	NPC126664
Remote Similarity	0.6351	NPC218150
Remote Similarity	0.6351	NPC2432
Remote Similarity	0.6351	NPC306462
Remote Similarity	0.6351	NPC150680
Remote Similarity	0.6351	NPC22774
Remote Similarity	0.6351	NPC69669
Remote Similarity	0.6324	NPC326533
Remote Similarity	0.6322	NPC253975
Remote Similarity	0.6322	NPC125253
Remote Similarity	0.6322	NPC192025
Remote Similarity	0.6316	NPC303798
Remote Similarity	0.6316	NPC286851
Remote Similarity	0.6304	NPC315334
Remote Similarity	0.6289	NPC477198
Remote Similarity	0.6286	NPC303727
Remote Similarity	0.6282	NPC268922
Remote Similarity	0.6277	NPC313821
Remote Similarity	0.625	NPC471628
Remote Similarity	0.625	NPC320240
Remote Similarity	0.625	NPC56298
Remote Similarity	0.625	NPC70756
Remote Similarity	0.625	NPC315036
Remote Similarity	0.6237	NPC256570
Remote Similarity	0.6237	NPC156782
Remote Similarity	0.6237	NPC35269
Remote Similarity	0.6237	NPC282088
Remote Similarity	0.6237	NPC157353
Remote Similarity	0.6237	NPC192066
Remote Similarity	0.6237	NPC54961
Remote Similarity	0.6237	NPC70323
Remote Similarity	0.6237	NPC23454
Remote Similarity	0.6237	NPC17290
Remote Similarity	0.6237	NPC262312
Remote Similarity	0.6237	NPC158445
Remote Similarity	0.6237	NPC3568
Remote Similarity	0.6184	NPC75435
Remote Similarity	0.6184	NPC223386
Remote Similarity	0.6184	NPC471892
Remote Similarity	0.6184	NPC142290
Remote Similarity	0.6184	NPC198341
Remote Similarity	0.6184	NPC471780
Remote Similarity	0.6176	NPC323574
Remote Similarity	0.6176	NPC224624
Remote Similarity	0.6164	NPC233364
Remote Similarity	0.6164	NPC471421
Remote Similarity	0.6154	NPC195165
Remote Similarity	0.6154	NPC471418
Remote Similarity	0.6143	NPC89145
Remote Similarity	0.6143	NPC323361
Remote Similarity	0.6143	NPC58629
Remote Similarity	0.6143	NPC67660
Remote Similarity	0.6143	NPC165198
Remote Similarity	0.6143	NPC107914
Remote Similarity	0.6143	NPC242073
Remote Similarity	0.6143	NPC269166
Remote Similarity	0.6143	NPC270041
Remote Similarity	0.6143	NPC157514
Remote Similarity	0.6143	NPC130683
Remote Similarity	0.6143	NPC246558
Remote Similarity	0.6143	NPC145112
Remote Similarity	0.6125	NPC255535
Remote Similarity	0.6125	NPC299603
Remote Similarity	0.6125	NPC476696
Remote Similarity	0.6125	NPC285014
Remote Similarity	0.6125	NPC28959
Remote Similarity	0.6125	NPC137554
Remote Similarity	0.6125	NPC476694
Remote Similarity	0.6125	NPC476695
Remote Similarity	0.6111	NPC293551
Remote Similarity	0.6111	NPC148424
Remote Similarity	0.6105	NPC189629
Remote Similarity	0.6105	NPC183449
Remote Similarity	0.6105	NPC45313
Remote Similarity	0.6105	NPC197294
Remote Similarity	0.6105	NPC8098
Remote Similarity	0.6094	NPC298699
Remote Similarity	0.6094	NPC291502
Remote Similarity	0.6094	NPC86191
Remote Similarity	0.6094	NPC134252
Remote Similarity	0.6094	NPC317182
Remote Similarity	0.6094	NPC213159
Remote Similarity	0.6082	NPC255175
Remote Similarity	0.6082	NPC225978
Remote Similarity	0.6082	NPC271207
Remote Similarity	0.6082	NPC206711
Remote Similarity	0.6061	NPC221148
Remote Similarity	0.6056	NPC471917
Remote Similarity	0.6027	NPC219040
Remote Similarity	0.6027	NPC472025
Remote Similarity	0.6	NPC322449
Remote Similarity	0.6	NPC189854
Remote Similarity	0.6	NPC62845
Remote Similarity	0.6	NPC473710
Remote Similarity	0.6	NPC166242
Remote Similarity	0.6	NPC115800
Remote Similarity	0.6	NPC475694
Remote Similarity	0.6	NPC92874
Remote Similarity	0.6	NPC163538
Remote Similarity	0.5974	NPC233034
Remote Similarity	0.5952	NPC329077
Remote Similarity	0.5946	NPC320032
Remote Similarity	0.5946	NPC193593
Remote Similarity	0.5946	NPC322855
Remote Similarity	0.5946	NPC290106
Remote Similarity	0.5946	NPC143809
Remote Similarity	0.5946	NPC76726
Remote Similarity	0.5941	NPC325900

Drug Structure

External Identifiers

TTD	DAP000872
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	439174
ChEBI
CAS Number

Drug Properties

Molecular Weight	221.09
ALogP	-2.2369
MLogP	1.57
XLogP	-1.862
HDA	7
HBD	5
Rotatable Bonds	8
TPSA	122.74
RO5 Violation	0