NPASS drugs

Drug Information

Drug ID:	NPD9035
Drug Name:
Molecular Formula:	C6H13O9P
Canonical SMILES:	OC1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI:	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
Standard InCHIKey:	NBSCHQHZLSJFNQ-GASJEMHNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9035

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	856
0.1-0.2	8975
0.2-0.3	13515
0.3-0.4	5789
0.4-0.5	1396
0.5-0.6	217
0.6-0.7	72
0.7-0.8	42
0.8-0.85	10
0.85-0.9	15
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	NPC314821
High Similarity	1.0	NPC317626
High Similarity	1.0	NPC317501
High Similarity	0.8824	NPC329095
High Similarity	0.8654	NPC103672
High Similarity	0.8654	NPC320043
High Similarity	0.8627	NPC322158
High Similarity	0.8627	NPC329128
High Similarity	0.8571	NPC69445
High Similarity	0.8571	NPC21209
High Similarity	0.8571	NPC92246
High Similarity	0.8571	NPC199857
High Similarity	0.8571	NPC285364
High Similarity	0.8571	NPC165846
High Similarity	0.8571	NPC255377
High Similarity	0.8571	NPC176017
High Similarity	0.8571	NPC289758
High Similarity	0.8571	NPC73906
Intermediate Similarity	0.84	NPC321087
Intermediate Similarity	0.84	NPC277475
Intermediate Similarity	0.8235	NPC14144
Intermediate Similarity	0.8163	NPC320240
Intermediate Similarity	0.8163	NPC70756
Intermediate Similarity	0.8113	NPC326533
Intermediate Similarity	0.8077	NPC282143
Intermediate Similarity	0.8077	NPC157193
Intermediate Similarity	0.8077	NPC42503
Intermediate Similarity	0.8077	NPC299781
Intermediate Similarity	0.7959	NPC213159
Intermediate Similarity	0.7959	NPC86191
Intermediate Similarity	0.7959	NPC298699
Intermediate Similarity	0.7959	NPC291502
Intermediate Similarity	0.7959	NPC317182
Intermediate Similarity	0.7959	NPC134252
Intermediate Similarity	0.7925	NPC323574
Intermediate Similarity	0.7818	NPC67660
Intermediate Similarity	0.7818	NPC242073
Intermediate Similarity	0.7818	NPC323361
Intermediate Similarity	0.7818	NPC89145
Intermediate Similarity	0.7818	NPC107914
Intermediate Similarity	0.7818	NPC269166
Intermediate Similarity	0.7818	NPC157514
Intermediate Similarity	0.7818	NPC130683
Intermediate Similarity	0.7818	NPC58629
Intermediate Similarity	0.7818	NPC165198
Intermediate Similarity	0.7818	NPC246558
Intermediate Similarity	0.7818	NPC145112
Intermediate Similarity	0.7778	NPC23134
Intermediate Similarity	0.7778	NPC124963
Intermediate Similarity	0.7778	NPC233726
Intermediate Similarity	0.7679	NPC303727
Intermediate Similarity	0.7551	NPC266553
Intermediate Similarity	0.7451	NPC29721
Intermediate Similarity	0.7407	NPC325822
Intermediate Similarity	0.7407	NPC61270
Intermediate Similarity	0.7288	NPC219040
Intermediate Similarity	0.7288	NPC472025
Intermediate Similarity	0.7255	NPC320189
Intermediate Similarity	0.7167	NPC317023
Intermediate Similarity	0.7167	NPC290179
Intermediate Similarity	0.7167	NPC34877
Intermediate Similarity	0.7119	NPC148424
Intermediate Similarity	0.7049	NPC174485
Intermediate Similarity	0.7037	NPC252918
Intermediate Similarity	0.7037	NPC230789
Intermediate Similarity	0.7037	NPC314613
Intermediate Similarity	0.7018	NPC278465
Intermediate Similarity	0.7018	NPC321102
Intermediate Similarity	0.7018	NPC325153
Intermediate Similarity	0.7018	NPC322803
Remote Similarity	0.6935	NPC477757
Remote Similarity	0.6935	NPC477750
Remote Similarity	0.6935	NPC472026
Remote Similarity	0.6935	NPC477755
Remote Similarity	0.6935	NPC477762
Remote Similarity	0.6935	NPC477763
Remote Similarity	0.6935	NPC477753
Remote Similarity	0.6885	NPC322855
Remote Similarity	0.6885	NPC320032
Remote Similarity	0.6786	NPC82512
Remote Similarity	0.6774	NPC143326
Remote Similarity	0.6719	NPC268243
Remote Similarity	0.6667	NPC155457
Remote Similarity	0.6615	NPC6848
Remote Similarity	0.6531	NPC192065
Remote Similarity	0.6531	NPC293908
Remote Similarity	0.6531	NPC66052
Remote Similarity	0.6531	NPC325034
Remote Similarity	0.6531	NPC86412
Remote Similarity	0.6515	NPC190418
Remote Similarity	0.6515	NPC76881
Remote Similarity	0.6515	NPC12040
Remote Similarity	0.6515	NPC471761
Remote Similarity	0.6515	NPC471760
Remote Similarity	0.6515	NPC147292
Remote Similarity	0.6462	NPC277570
Remote Similarity	0.6462	NPC258690
Remote Similarity	0.6462	NPC317651
Remote Similarity	0.6462	NPC325773
Remote Similarity	0.6429	NPC88638
Remote Similarity	0.6418	NPC477752
Remote Similarity	0.6418	NPC477756
Remote Similarity	0.6418	NPC477764
Remote Similarity	0.6418	NPC477751
Remote Similarity	0.6364	NPC31496
Remote Similarity	0.6364	NPC207656
Remote Similarity	0.6364	NPC294813
Remote Similarity	0.6364	NPC107091
Remote Similarity	0.6364	NPC13143
Remote Similarity	0.6324	NPC477760
Remote Similarity	0.6324	NPC477759
Remote Similarity	0.6324	NPC477758
Remote Similarity	0.6324	NPC206601
Remote Similarity	0.6324	NPC477761
Remote Similarity	0.6324	NPC32148
Remote Similarity	0.6324	NPC477754
Remote Similarity	0.6316	NPC318700
Remote Similarity	0.6316	NPC188428
Remote Similarity	0.629	NPC3547
Remote Similarity	0.6286	NPC321873
Remote Similarity	0.625	NPC323945
Remote Similarity	0.6232	NPC97736
Remote Similarity	0.6232	NPC67099
Remote Similarity	0.6232	NPC250619
Remote Similarity	0.6232	NPC50228
Remote Similarity	0.6226	NPC102981
Remote Similarity	0.6226	NPC99573
Remote Similarity	0.6226	NPC88278
Remote Similarity	0.6226	NPC111882
Remote Similarity	0.6226	NPC227707
Remote Similarity	0.6176	NPC129100
Remote Similarity	0.6176	NPC322801
Remote Similarity	0.6176	NPC291650
Remote Similarity	0.6154	NPC320296
Remote Similarity	0.6143	NPC211428
Remote Similarity	0.6143	NPC241265
Remote Similarity	0.6143	NPC285003
Remote Similarity	0.6056	NPC52268
Remote Similarity	0.6056	NPC474078
Remote Similarity	0.6056	NPC53760
Remote Similarity	0.6056	NPC471879
Remote Similarity	0.6034	NPC112363
Remote Similarity	0.5972	NPC185419
Remote Similarity	0.5972	NPC184550
Remote Similarity	0.5938	NPC220922
Remote Similarity	0.5918	NPC321170
Remote Similarity	0.5918	NPC182541
Remote Similarity	0.5918	NPC127074
Remote Similarity	0.5918	NPC149070
Remote Similarity	0.5918	NPC266566
Remote Similarity	0.5918	NPC187058
Remote Similarity	0.5918	NPC197207
Remote Similarity	0.5918	NPC31433
Remote Similarity	0.5915	NPC223174
Remote Similarity	0.5915	NPC327753
Remote Similarity	0.5915	NPC327486
Remote Similarity	0.589	NPC291228
Remote Similarity	0.589	NPC9763
Remote Similarity	0.589	NPC225748
Remote Similarity	0.589	NPC132938
Remote Similarity	0.589	NPC206823
Remote Similarity	0.589	NPC39266
Remote Similarity	0.589	NPC169085
Remote Similarity	0.589	NPC308096
Remote Similarity	0.589	NPC163812
Remote Similarity	0.5811	NPC166250
Remote Similarity	0.5714	NPC317263
Remote Similarity	0.5686	NPC227267
Remote Similarity	0.5676	NPC55652
Remote Similarity	0.5676	NPC248427
Remote Similarity	0.5667	NPC328954
Remote Similarity	0.5658	NPC477350
Remote Similarity	0.5658	NPC279575
Remote Similarity	0.5634	NPC179823
Remote Similarity	0.5625	NPC326557
Remote Similarity	0.56	NPC308489
Remote Similarity	0.56	NPC472174
Remote Similarity	0.56	NPC472173

Drug Structure

NPD9035 OpenBabel08211713152D 22 22 0 0 1 0 0 0 0 0999 V2000 1.5000 -0.8660 0.0000 C 0 0 0 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 3.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 6 0 0 0 5 6 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 6 15 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 16 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 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003447
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5958
ChEBI
CAS Number

Drug Properties

Molecular Weight	260.03
ALogP	-2.4492
MLogP	1.02
XLogP	-3.355
HDA	9
HBD	6
Rotatable Bonds	9
TPSA	166.72
RO5 Violation	1