NPASS drugs

Drug Information

Drug ID:	NPD895
Drug Name:	Sucrose
Molecular Formula:	C12H22O11
Canonical SMILES:	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI:	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
Standard InCHIKey:	CZMRCDWAGMRECN-UGDNZRGBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD895

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	448
0.1-0.2	5797
0.2-0.3	13249
0.3-0.4	7220
0.4-0.5	3169
0.5-0.6	749
0.6-0.7	144
0.7-0.8	57
0.8-0.85	18
0.85-0.9	18
0.9-0.95	18
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	NPC130683
High Similarity	1.0	NPC323361
High Similarity	0.9592	NPC326533
High Similarity	0.9388	NPC323574
High Similarity	0.9245	NPC219040
High Similarity	0.9216	NPC58629
High Similarity	0.9216	NPC165198
High Similarity	0.9216	NPC107914
High Similarity	0.9216	NPC246558
High Similarity	0.9216	NPC145112
High Similarity	0.9216	NPC89145
High Similarity	0.9216	NPC67660
High Similarity	0.9216	NPC157514
High Similarity	0.9216	NPC242073
High Similarity	0.9216	NPC269166
High Similarity	0.92	NPC23134
High Similarity	0.92	NPC124963
High Similarity	0.92	NPC233726
High Similarity	0.9074	NPC34877
High Similarity	0.9074	NPC290179
High Similarity	0.9038	NPC303727
High Similarity	0.88	NPC299781
High Similarity	0.88	NPC42503
High Similarity	0.88	NPC157193
High Similarity	0.88	NPC282143
High Similarity	0.88	NPC82512
High Similarity	0.875	NPC472026
High Similarity	0.86	NPC14144
High Similarity	0.8571	NPC69445
High Similarity	0.8571	NPC176017
High Similarity	0.8571	NPC255377
High Similarity	0.8571	NPC73906
High Similarity	0.8571	NPC199857
High Similarity	0.8571	NPC289758
High Similarity	0.8571	NPC21209
High Similarity	0.8571	NPC92246
High Similarity	0.8571	NPC285364
High Similarity	0.8571	NPC165846
High Similarity	0.8545	NPC472025
Intermediate Similarity	0.8448	NPC268243
Intermediate Similarity	0.84	NPC321087
Intermediate Similarity	0.84	NPC252918
Intermediate Similarity	0.84	NPC277475
Intermediate Similarity	0.84	NPC230789
Intermediate Similarity	0.8393	NPC317023
Intermediate Similarity	0.8364	NPC148424
Intermediate Similarity	0.8163	NPC29721
Intermediate Similarity	0.8163	NPC320240
Intermediate Similarity	0.8163	NPC70756
Intermediate Similarity	0.8103	NPC477753
Intermediate Similarity	0.8103	NPC477755
Intermediate Similarity	0.8103	NPC477750
Intermediate Similarity	0.8103	NPC477757
Intermediate Similarity	0.8103	NPC477763
Intermediate Similarity	0.8103	NPC477762
Intermediate Similarity	0.807	NPC320032
Intermediate Similarity	0.807	NPC322855
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	0.7959	NPC320189
Intermediate Similarity	0.7959	NPC213159
Intermediate Similarity	0.7931	NPC143326
Intermediate Similarity	0.7818	NPC317626
Intermediate Similarity	0.7818	NPC314821
Intermediate Similarity	0.7818	NPC317501
Intermediate Similarity	0.7797	NPC155457
Intermediate Similarity	0.7705	NPC6848
Intermediate Similarity	0.7581	NPC76881
Intermediate Similarity	0.7581	NPC471761
Intermediate Similarity	0.7581	NPC190418
Intermediate Similarity	0.7581	NPC471760
Intermediate Similarity	0.7581	NPC12040
Intermediate Similarity	0.7581	NPC147292
Intermediate Similarity	0.7551	NPC266553
Intermediate Similarity	0.7541	NPC277570
Intermediate Similarity	0.7541	NPC325773
Intermediate Similarity	0.746	NPC477751
Intermediate Similarity	0.746	NPC477756
Intermediate Similarity	0.746	NPC477752
Intermediate Similarity	0.746	NPC477764
Intermediate Similarity	0.7455	NPC329095
Intermediate Similarity	0.7424	NPC185419
Intermediate Similarity	0.7424	NPC184550
Intermediate Similarity	0.7419	NPC13143
Intermediate Similarity	0.7419	NPC31496
Intermediate Similarity	0.7419	NPC294813
Intermediate Similarity	0.7344	NPC477759
Intermediate Similarity	0.7344	NPC477758
Intermediate Similarity	0.7344	NPC477760
Intermediate Similarity	0.7344	NPC32148
Intermediate Similarity	0.7344	NPC477761
Intermediate Similarity	0.7344	NPC206601
Intermediate Similarity	0.7344	NPC477754
Intermediate Similarity	0.7321	NPC103672
Intermediate Similarity	0.7321	NPC320043
Intermediate Similarity	0.7313	NPC308096
Intermediate Similarity	0.7313	NPC291228
Intermediate Similarity	0.7273	NPC322158
Intermediate Similarity	0.7273	NPC329128
Intermediate Similarity	0.7241	NPC326557
Intermediate Similarity	0.7231	NPC97736
Intermediate Similarity	0.7231	NPC67099
Intermediate Similarity	0.7231	NPC250619
Intermediate Similarity	0.7231	NPC50228
Intermediate Similarity	0.7121	NPC285003
Intermediate Similarity	0.7121	NPC241265
Intermediate Similarity	0.7121	NPC211428
Intermediate Similarity	0.7015	NPC53760
Intermediate Similarity	0.7015	NPC474078
Intermediate Similarity	0.7015	NPC52268
Intermediate Similarity	0.7015	NPC471879
Remote Similarity	0.6812	NPC169085
Remote Similarity	0.6812	NPC248427
Remote Similarity	0.6812	NPC9763
Remote Similarity	0.6812	NPC225748
Remote Similarity	0.6812	NPC39266
Remote Similarity	0.6812	NPC163812
Remote Similarity	0.6812	NPC132938
Remote Similarity	0.6812	NPC206823
Remote Similarity	0.6761	NPC279575
Remote Similarity	0.6727	NPC88638
Remote Similarity	0.6714	NPC166250
Remote Similarity	0.6714	NPC138273
Remote Similarity	0.6712	NPC83248
Remote Similarity	0.6712	NPC100204
Remote Similarity	0.6667	NPC107091
Remote Similarity	0.6667	NPC207656
Remote Similarity	0.6607	NPC112363
Remote Similarity	0.6571	NPC470660
Remote Similarity	0.6571	NPC470659
Remote Similarity	0.6571	NPC55652
Remote Similarity	0.6531	NPC192065
Remote Similarity	0.6531	NPC325034
Remote Similarity	0.6531	NPC86412
Remote Similarity	0.6531	NPC66052
Remote Similarity	0.6531	NPC293908
Remote Similarity	0.6528	NPC477350
Remote Similarity	0.6486	NPC179933
Remote Similarity	0.6486	NPC170595
Remote Similarity	0.6479	NPC472174
Remote Similarity	0.6479	NPC308489
Remote Similarity	0.6479	NPC472173
Remote Similarity	0.6462	NPC258690
Remote Similarity	0.6462	NPC317651
Remote Similarity	0.6447	NPC165119
Remote Similarity	0.6438	NPC476781
Remote Similarity	0.6438	NPC476783
Remote Similarity	0.6438	NPC110813
Remote Similarity	0.6438	NPC188793
Remote Similarity	0.6438	NPC216883
Remote Similarity	0.6438	NPC476782
Remote Similarity	0.64	NPC313405
Remote Similarity	0.6351	NPC477325
Remote Similarity	0.6351	NPC113745
Remote Similarity	0.6351	NPC133377
Remote Similarity	0.6351	NPC281563
Remote Similarity	0.6351	NPC477328
Remote Similarity	0.6351	NPC477330
Remote Similarity	0.6351	NPC475425
Remote Similarity	0.6351	NPC477320
Remote Similarity	0.6351	NPC109887
Remote Similarity	0.6351	NPC150557
Remote Similarity	0.6351	NPC477329
Remote Similarity	0.6351	NPC477323
Remote Similarity	0.6351	NPC477326
Remote Similarity	0.6351	NPC146380
Remote Similarity	0.6351	NPC316807
Remote Similarity	0.6351	NPC272841
Remote Similarity	0.6351	NPC98750
Remote Similarity	0.6327	NPC227267
Remote Similarity	0.6324	NPC179823
Remote Similarity	0.6301	NPC326661
Remote Similarity	0.6301	NPC229655
Remote Similarity	0.6282	NPC288471
Remote Similarity	0.6267	NPC477346
Remote Similarity	0.6267	NPC294748
Remote Similarity	0.6267	NPC85759
Remote Similarity	0.6267	NPC158302
Remote Similarity	0.6267	NPC70574
Remote Similarity	0.6267	NPC318258
Remote Similarity	0.6267	NPC146992
Remote Similarity	0.6267	NPC22742
Remote Similarity	0.6267	NPC477344
Remote Similarity	0.6226	NPC227707
Remote Similarity	0.6226	NPC102981
Remote Similarity	0.6226	NPC99573
Remote Similarity	0.6226	NPC111882
Remote Similarity	0.6226	NPC88278
Remote Similarity	0.6184	NPC127295
Remote Similarity	0.6184	NPC163362
Remote Similarity	0.6184	NPC471420
Remote Similarity	0.6184	NPC267592
Remote Similarity	0.6176	NPC129100
Remote Similarity	0.6176	NPC291650
Remote Similarity	0.6176	NPC322801
Remote Similarity	0.6143	NPC327753
Remote Similarity	0.6143	NPC327486

Drug Structure

NPD895 OpenBabel08201723412D 31 32 0 0 1 0 0 0 0 0999 V2000 -3.1859 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -0.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0519 -0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0519 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1859 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3198 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0519 -2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 0.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 2.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 -0.1910 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 -1.4538 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -3.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 1.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -1.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 2.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7839 0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 2 1 1 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 1 0 0 0 7 10 1 0 0 0 0 7 17 1 6 0 0 0 8 9 1 0 0 0 0 8 18 1 6 0 0 0 9 11 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 1 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 1 0 0 0 12 3 1 6 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 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	342.12
ALogP	-4.3105
MLogP	1.57
XLogP	-3.277
HDA	11
HBD	8
Rotatable Bonds	13
TPSA	189.53
RO5 Violation	2