NPASS drugs

Drug Information

Drug ID:	NPD847
Drug Name:	Sucralose
Molecular Formula:	C12H19Cl3O8
Canonical SMILES:	ClC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CCl)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)Cl
Standard InCHI:	InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5+,6+,7-,8+,9+,10+,11-,12+/m1/s1
Standard InCHIKey:	BAQAVOSOZGMPRM-KBFHZYTNSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD847

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	515
0.1-0.2	7394
0.2-0.3	14134
0.3-0.4	6222
0.4-0.5	2120
0.5-0.6	381
0.6-0.7	72
0.7-0.8	49
0.8-0.85	3
0.85-0.9	0
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
Intermediate Similarity	0.8448	NPC323361
Intermediate Similarity	0.8448	NPC130683
Intermediate Similarity	0.8103	NPC326533
Intermediate Similarity	0.7931	NPC323574
Intermediate Similarity	0.7903	NPC219040
Intermediate Similarity	0.7833	NPC242073
Intermediate Similarity	0.7833	NPC165198
Intermediate Similarity	0.7833	NPC89145
Intermediate Similarity	0.7833	NPC145112
Intermediate Similarity	0.7833	NPC269166
Intermediate Similarity	0.7833	NPC246558
Intermediate Similarity	0.7833	NPC58629
Intermediate Similarity	0.7833	NPC107914
Intermediate Similarity	0.7833	NPC157514
Intermediate Similarity	0.7833	NPC67660
Intermediate Similarity	0.7797	NPC233726
Intermediate Similarity	0.7797	NPC124963
Intermediate Similarity	0.7797	NPC23134
Intermediate Similarity	0.7778	NPC290179
Intermediate Similarity	0.7778	NPC34877
Intermediate Similarity	0.7705	NPC303727
Intermediate Similarity	0.7538	NPC472026
Intermediate Similarity	0.7458	NPC157193
Intermediate Similarity	0.7458	NPC282143
Intermediate Similarity	0.7458	NPC82512
Intermediate Similarity	0.7458	NPC299781
Intermediate Similarity	0.7458	NPC42503
Intermediate Similarity	0.7344	NPC472025
Intermediate Similarity	0.7313	NPC268243
Intermediate Similarity	0.7288	NPC14144
Intermediate Similarity	0.7241	NPC73906
Intermediate Similarity	0.7241	NPC289758
Intermediate Similarity	0.7241	NPC199857
Intermediate Similarity	0.7241	NPC69445
Intermediate Similarity	0.7241	NPC165846
Intermediate Similarity	0.7241	NPC92246
Intermediate Similarity	0.7241	NPC21209
Intermediate Similarity	0.7241	NPC255377
Intermediate Similarity	0.7241	NPC285364
Intermediate Similarity	0.7241	NPC176017
Intermediate Similarity	0.7231	NPC317023
Intermediate Similarity	0.7188	NPC148424
Intermediate Similarity	0.7119	NPC252918
Intermediate Similarity	0.7119	NPC230789
Intermediate Similarity	0.7119	NPC277475
Intermediate Similarity	0.7119	NPC321087
Intermediate Similarity	0.7015	NPC477750
Intermediate Similarity	0.7015	NPC477762
Intermediate Similarity	0.7015	NPC477763
Intermediate Similarity	0.7015	NPC477753
Intermediate Similarity	0.7015	NPC477755
Intermediate Similarity	0.7015	NPC477757
Remote Similarity	0.697	NPC322855
Remote Similarity	0.697	NPC320032
Remote Similarity	0.6897	NPC70756
Remote Similarity	0.6897	NPC29721
Remote Similarity	0.6897	NPC320240
Remote Similarity	0.6866	NPC143326
Remote Similarity	0.6765	NPC155457
Remote Similarity	0.6724	NPC213159
Remote Similarity	0.6724	NPC320189
Remote Similarity	0.6724	NPC298699
Remote Similarity	0.6724	NPC86191
Remote Similarity	0.6724	NPC134252
Remote Similarity	0.6724	NPC317182
Remote Similarity	0.6724	NPC291502
Remote Similarity	0.6719	NPC317626
Remote Similarity	0.6719	NPC317501
Remote Similarity	0.6719	NPC314821
Remote Similarity	0.6714	NPC6848
Remote Similarity	0.662	NPC12040
Remote Similarity	0.662	NPC76881
Remote Similarity	0.662	NPC471760
Remote Similarity	0.662	NPC147292
Remote Similarity	0.662	NPC471761
Remote Similarity	0.662	NPC190418
Remote Similarity	0.6571	NPC325773
Remote Similarity	0.6571	NPC277570
Remote Similarity	0.6533	NPC185419
Remote Similarity	0.6533	NPC184550
Remote Similarity	0.6528	NPC477752
Remote Similarity	0.6528	NPC477764
Remote Similarity	0.6528	NPC477756
Remote Similarity	0.6528	NPC477751
Remote Similarity	0.6479	NPC13143
Remote Similarity	0.6479	NPC31496
Remote Similarity	0.6479	NPC294813
Remote Similarity	0.6447	NPC291228
Remote Similarity	0.6447	NPC308096
Remote Similarity	0.6438	NPC477758
Remote Similarity	0.6438	NPC32148
Remote Similarity	0.6438	NPC477760
Remote Similarity	0.6438	NPC477759
Remote Similarity	0.6438	NPC477761
Remote Similarity	0.6438	NPC206601
Remote Similarity	0.6438	NPC477754
Remote Similarity	0.6406	NPC329095
Remote Similarity	0.6379	NPC266553
Remote Similarity	0.6351	NPC97736
Remote Similarity	0.6351	NPC250619
Remote Similarity	0.6351	NPC67099
Remote Similarity	0.6351	NPC50228
Remote Similarity	0.6308	NPC103672
Remote Similarity	0.6308	NPC320043
Remote Similarity	0.6269	NPC326557
Remote Similarity	0.6267	NPC241265
Remote Similarity	0.6267	NPC211428
Remote Similarity	0.6267	NPC285003
Remote Similarity	0.625	NPC329128
Remote Similarity	0.625	NPC322158
Remote Similarity	0.6184	NPC53760
Remote Similarity	0.6184	NPC474078
Remote Similarity	0.6184	NPC471879
Remote Similarity	0.6184	NPC52268
Remote Similarity	0.6026	NPC163812
Remote Similarity	0.6026	NPC169085
Remote Similarity	0.6026	NPC206823
Remote Similarity	0.6026	NPC39266
Remote Similarity	0.6026	NPC9763
Remote Similarity	0.6026	NPC132938
Remote Similarity	0.6026	NPC225748
Remote Similarity	0.6026	NPC248427
Remote Similarity	0.6	NPC279575
Remote Similarity	0.6	NPC30915
Remote Similarity	0.5976	NPC83248
Remote Similarity	0.5976	NPC100204
Remote Similarity	0.5949	NPC138273
Remote Similarity	0.5949	NPC166250
Remote Similarity	0.5862	NPC279260
Remote Similarity	0.5823	NPC470660
Remote Similarity	0.5823	NPC55652
Remote Similarity	0.5823	NPC470659
Remote Similarity	0.5802	NPC477350
Remote Similarity	0.5795	NPC471377
Remote Similarity	0.5783	NPC170595
Remote Similarity	0.5783	NPC179933
Remote Similarity	0.5781	NPC88638
Remote Similarity	0.5765	NPC165119
Remote Similarity	0.575	NPC472173
Remote Similarity	0.575	NPC308489
Remote Similarity	0.575	NPC472174
Remote Similarity	0.5747	NPC93616
Remote Similarity	0.5732	NPC476782
Remote Similarity	0.5732	NPC188793
Remote Similarity	0.5732	NPC216883
Remote Similarity	0.5732	NPC110813
Remote Similarity	0.5732	NPC476783
Remote Similarity	0.5732	NPC476781
Remote Similarity	0.5714	NPC207656
Remote Similarity	0.5714	NPC107091
Remote Similarity	0.5692	NPC112363
Remote Similarity	0.5682	NPC246347
Remote Similarity	0.5676	NPC258690
Remote Similarity	0.5676	NPC317651
Remote Similarity	0.5663	NPC316807
Remote Similarity	0.5663	NPC475425
Remote Similarity	0.5663	NPC477320
Remote Similarity	0.5663	NPC477326
Remote Similarity	0.5663	NPC150557
Remote Similarity	0.5663	NPC109887
Remote Similarity	0.5663	NPC98750
Remote Similarity	0.5663	NPC281563
Remote Similarity	0.5663	NPC272841
Remote Similarity	0.5663	NPC477328
Remote Similarity	0.5663	NPC477329
Remote Similarity	0.5663	NPC477330
Remote Similarity	0.5663	NPC146380
Remote Similarity	0.5663	NPC477323
Remote Similarity	0.5663	NPC113745
Remote Similarity	0.5663	NPC477325
Remote Similarity	0.5663	NPC133377
Remote Similarity	0.5632	NPC288471
Remote Similarity	0.561	NPC326661
Remote Similarity	0.561	NPC229655

Drug Structure

NPD847 OpenBabel08201723412D 28 29 0 0 1 0 0 0 0 0999 V2000 -1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -1.6910 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 -0.9511 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1859 -0.6910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0519 -0.1910 0.0000 C 0 0 1 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 1 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 -2.6736 0.1280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.6910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -0.6910 0.0000 Cl 0 0 0 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 -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 4.9179 -1.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 1.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 2.3090 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 16 1 0 0 0 0 3 14 1 0 0 0 0 4 1 1 6 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 5 2 1 6 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 1 0 0 0 7 10 1 0 0 0 0 7 17 1 1 0 0 0 8 9 1 0 0 0 0 8 18 1 1 0 0 0 9 11 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 6 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 6 0 0 0 12 3 1 1 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 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	396.01
ALogP	-0.6967
MLogP	1.57
XLogP	-0.734
HDA	8
HBD	5
Rotatable Bonds	13
TPSA	128.84
RO5 Violation	0