NPASS drugs

Drug Information

Drug ID:	NPD7346
Drug Name:	Methyl cellulose
Molecular Formula:	C29H54O16
Canonical SMILES:	COC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC)O[C@H]([C@@H]([C@H]2OC)OC)OC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC)[C@H]([C@@H]([C@H]1OC)OC)OC)OC)OC
Standard InCHI:	InChI=1S/C29H54O16/c1-30-12-15-18(33-4)21(34-5)25(38-9)28(42-15)45-20-17(14-32-3)43-29(26(39-10)23(20)36-7)44-19-16(13-31-2)41-27(40-11)24(37-8)22(19)35-6/h15-29H,12-14H2,1-11H3/t15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29+/m1/s1
Standard InCHIKey:	LNAZSHAWQACDHT-XIYTZBAFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7346

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	452
0.1-0.2	6291
0.2-0.3	13729
0.3-0.4	7244
0.4-0.5	2394
0.5-0.6	586
0.6-0.7	123
0.7-0.8	55
0.8-0.85	15
0.85-0.9	1
0.9-0.95	0
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	0.8909	NPC317023
Intermediate Similarity	0.8393	NPC472025
Intermediate Similarity	0.8246	NPC290179
Intermediate Similarity	0.8246	NPC34877
Intermediate Similarity	0.8182	NPC303727
Intermediate Similarity	0.8167	NPC6848
Intermediate Similarity	0.8	NPC269166
Intermediate Similarity	0.8	NPC67660
Intermediate Similarity	0.8	NPC107914
Intermediate Similarity	0.8	NPC165198
Intermediate Similarity	0.8	NPC89145
Intermediate Similarity	0.8	NPC246558
Intermediate Similarity	0.8	NPC242073
Intermediate Similarity	0.8	NPC157514
Intermediate Similarity	0.8	NPC145112
Intermediate Similarity	0.8	NPC58629
Intermediate Similarity	0.7966	NPC477763
Intermediate Similarity	0.7966	NPC477750
Intermediate Similarity	0.7966	NPC477757
Intermediate Similarity	0.7966	NPC477753
Intermediate Similarity	0.7966	NPC477755
Intermediate Similarity	0.7966	NPC477762
Intermediate Similarity	0.7937	NPC250619
Intermediate Similarity	0.7937	NPC67099
Intermediate Similarity	0.7692	NPC53760
Intermediate Similarity	0.7692	NPC52268
Intermediate Similarity	0.7636	NPC233726
Intermediate Similarity	0.7636	NPC23134
Intermediate Similarity	0.7636	NPC326533
Intermediate Similarity	0.7636	NPC124963
Intermediate Similarity	0.7586	NPC148424
Intermediate Similarity	0.7463	NPC163812
Intermediate Similarity	0.7463	NPC9763
Intermediate Similarity	0.7463	NPC169085
Intermediate Similarity	0.7463	NPC39266
Intermediate Similarity	0.7463	NPC225748
Intermediate Similarity	0.746	NPC12040
Intermediate Similarity	0.746	NPC471761
Intermediate Similarity	0.746	NPC76881
Intermediate Similarity	0.746	NPC190418
Intermediate Similarity	0.746	NPC471760
Intermediate Similarity	0.7377	NPC472026
Intermediate Similarity	0.7368	NPC323361
Intermediate Similarity	0.7368	NPC130683
Intermediate Similarity	0.7344	NPC477764
Intermediate Similarity	0.7344	NPC477751
Intermediate Similarity	0.7344	NPC477756
Intermediate Similarity	0.7344	NPC477752
Intermediate Similarity	0.7273	NPC282143
Intermediate Similarity	0.7273	NPC42503
Intermediate Similarity	0.7273	NPC299781
Intermediate Similarity	0.7273	NPC157193
Intermediate Similarity	0.7231	NPC477758
Intermediate Similarity	0.7231	NPC477759
Intermediate Similarity	0.7231	NPC477760
Intermediate Similarity	0.7231	NPC477761
Intermediate Similarity	0.7231	NPC477754
Intermediate Similarity	0.7206	NPC206823
Intermediate Similarity	0.7188	NPC147292
Intermediate Similarity	0.7167	NPC219040
Intermediate Similarity	0.7143	NPC477350
Intermediate Similarity	0.7121	NPC97736
Intermediate Similarity	0.7121	NPC50228
Intermediate Similarity	0.7091	NPC14144
Intermediate Similarity	0.7042	NPC216883
Intermediate Similarity	0.7042	NPC476782
Intermediate Similarity	0.7042	NPC476781
Intermediate Similarity	0.7042	NPC476783
Intermediate Similarity	0.7015	NPC211428
Intermediate Similarity	0.7015	NPC241265
Intermediate Similarity	0.7015	NPC285003
Remote Similarity	0.6944	NPC477330
Remote Similarity	0.6944	NPC475425
Remote Similarity	0.6944	NPC477329
Remote Similarity	0.6944	NPC146380
Remote Similarity	0.6944	NPC477326
Remote Similarity	0.6944	NPC477320
Remote Similarity	0.6944	NPC477323
Remote Similarity	0.6944	NPC113745
Remote Similarity	0.6944	NPC281563
Remote Similarity	0.6944	NPC477325
Remote Similarity	0.6944	NPC477328
Remote Similarity	0.6944	NPC109887
Remote Similarity	0.6912	NPC474078
Remote Similarity	0.6909	NPC321087
Remote Similarity	0.6909	NPC277475
Remote Similarity	0.6849	NPC158302
Remote Similarity	0.6849	NPC146992
Remote Similarity	0.6849	NPC85759
Remote Similarity	0.6849	NPC477344
Remote Similarity	0.6849	NPC294748
Remote Similarity	0.6849	NPC22742
Remote Similarity	0.6849	NPC477346
Remote Similarity	0.6842	NPC323574
Remote Similarity	0.6833	NPC326557
Remote Similarity	0.6774	NPC320032
Remote Similarity	0.6774	NPC322855
Remote Similarity	0.6757	NPC267592
Remote Similarity	0.6727	NPC69445
Remote Similarity	0.6727	NPC199857
Remote Similarity	0.6727	NPC73906
Remote Similarity	0.6727	NPC289758
Remote Similarity	0.6727	NPC285364
Remote Similarity	0.6727	NPC21209
Remote Similarity	0.6727	NPC165846
Remote Similarity	0.6727	NPC92246
Remote Similarity	0.6727	NPC176017
Remote Similarity	0.6727	NPC255377
Remote Similarity	0.6716	NPC206601
Remote Similarity	0.6667	NPC143326
Remote Similarity	0.6667	NPC115013
Remote Similarity	0.6667	NPC89843
Remote Similarity	0.6667	NPC475667
Remote Similarity	0.6667	NPC472200
Remote Similarity	0.6667	NPC475270
Remote Similarity	0.6667	NPC126685
Remote Similarity	0.6667	NPC477347
Remote Similarity	0.6667	NPC472205
Remote Similarity	0.6667	NPC475327
Remote Similarity	0.6667	NPC477317
Remote Similarity	0.6667	NPC119583
Remote Similarity	0.6667	NPC123204
Remote Similarity	0.6667	NPC27289
Remote Similarity	0.6667	NPC82512
Remote Similarity	0.6667	NPC44782
Remote Similarity	0.6667	NPC259294
Remote Similarity	0.6667	NPC143421
Remote Similarity	0.6667	NPC173328
Remote Similarity	0.6667	NPC184915
Remote Similarity	0.6667	NPC307400
Remote Similarity	0.6667	NPC472202
Remote Similarity	0.6667	NPC297768
Remote Similarity	0.6667	NPC224953
Remote Similarity	0.6667	NPC186992
Remote Similarity	0.6667	NPC472204
Remote Similarity	0.6667	NPC290012
Remote Similarity	0.6667	NPC477331
Remote Similarity	0.6667	NPC169345
Remote Similarity	0.6667	NPC477319
Remote Similarity	0.6667	NPC269318
Remote Similarity	0.6667	NPC183888
Remote Similarity	0.6667	NPC472201
Remote Similarity	0.6667	NPC238056
Remote Similarity	0.6667	NPC476087
Remote Similarity	0.6667	NPC477318
Remote Similarity	0.6667	NPC472203
Remote Similarity	0.6615	NPC277570
Remote Similarity	0.6579	NPC248415
Remote Similarity	0.6562	NPC155457
Remote Similarity	0.6494	NPC60849
Remote Similarity	0.6494	NPC477332
Remote Similarity	0.6494	NPC472352
Remote Similarity	0.6479	NPC55652
Remote Similarity	0.64	NPC318258
Remote Similarity	0.6364	NPC268243
Remote Similarity	0.6364	NPC320240
Remote Similarity	0.6364	NPC325773
Remote Similarity	0.6364	NPC70756
Remote Similarity	0.6338	NPC185419
Remote Similarity	0.6338	NPC184550
Remote Similarity	0.6316	NPC252918
Remote Similarity	0.6316	NPC230789
Remote Similarity	0.6269	NPC13143
Remote Similarity	0.6269	NPC294813
Remote Similarity	0.6269	NPC31496
Remote Similarity	0.625	NPC291228
Remote Similarity	0.625	NPC308096
Remote Similarity	0.623	NPC317626
Remote Similarity	0.623	NPC314821
Remote Similarity	0.623	NPC317501
Remote Similarity	0.6216	NPC279575
Remote Similarity	0.6197	NPC51956
Remote Similarity	0.6197	NPC471879
Remote Similarity	0.6197	NPC5209
Remote Similarity	0.6197	NPC29005
Remote Similarity	0.6182	NPC317182
Remote Similarity	0.6182	NPC298699
Remote Similarity	0.6182	NPC134252
Remote Similarity	0.6182	NPC86191
Remote Similarity	0.6182	NPC291502
Remote Similarity	0.6182	NPC213159
Remote Similarity	0.6173	NPC125142
Remote Similarity	0.6164	NPC138273
Remote Similarity	0.6164	NPC308489
Remote Similarity	0.6164	NPC166250
Remote Similarity	0.6154	NPC20072
Remote Similarity	0.6104	NPC127295
Remote Similarity	0.6104	NPC163362
Remote Similarity	0.6104	NPC471420
Remote Similarity	0.6053	NPC316807
Remote Similarity	0.6053	NPC177343
Remote Similarity	0.6053	NPC272841
Remote Similarity	0.6024	NPC285588
Remote Similarity	0.6	NPC32148
Remote Similarity	0.5974	NPC170595
Remote Similarity	0.5921	NPC110813
Remote Similarity	0.589	NPC470173
Remote Similarity	0.5882	NPC110072
Remote Similarity	0.5882	NPC477349
Remote Similarity	0.5875	NPC241959

Drug Structure

NPD7346 OpenBabel08211711362D 45 47 0 0 1 0 0 0 0 0999 V2000 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 12 1 6 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 13 1 1 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 14 1 1 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 1 0 0 0 19 22 1 0 0 0 0 19 44 1 6 0 0 0 20 23 1 0 0 0 0 20 45 1 6 0 0 0 21 25 1 0 0 0 0 21 34 1 6 0 0 0 22 24 1 0 0 0 0 22 35 1 1 0 0 0 23 26 1 0 0 0 0 23 36 1 1 0 0 0 24 27 1 0 0 0 0 24 37 1 6 0 0 0 25 28 1 0 0 0 0 25 38 1 1 0 0 0 26 29 1 0 0 0 0 26 39 1 6 0 0 0 27 40 1 1 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 45 1 6 0 0 0 29 43 1 0 0 0 0 29 44 1 1 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB11228
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04996
PubChem CID
ChEBI	53448
CAS Number	9004-67-5

Drug Properties

Molecular Weight	658.34
ALogP	-1.5137
MLogP	2.89
XLogP	-2.494
HDA	16
HBD	0
Rotatable Bonds	29
TPSA	147.68
RO5 Violation	2