NPASS drugs

Drug Information

Drug ID:	NPD893
Drug Name:	Lactose
Molecular Formula:	C12H22O11
Canonical SMILES:	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
Standard InCHI:	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1
Standard InCHIKey:	GUBGYTABKSRVRQ-QKKXKWKRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD893

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	512
0.1-0.2	5477
0.2-0.3	13246
0.3-0.4	7621
0.4-0.5	2987
0.5-0.6	769
0.6-0.7	164
0.7-0.8	50
0.8-0.85	20
0.85-0.9	23
0.9-0.95	9
0.95-1	12

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	NPC67660
High Similarity	1.0	NPC246558
High Similarity	1.0	NPC165198
High Similarity	1.0	NPC89145
High Similarity	1.0	NPC145112
High Similarity	1.0	NPC107914
High Similarity	1.0	NPC269166
High Similarity	1.0	NPC157514
High Similarity	1.0	NPC58629
High Similarity	1.0	NPC242073
High Similarity	0.98	NPC303727
High Similarity	0.9592	NPC326533
High Similarity	0.9245	NPC472025
High Similarity	0.9216	NPC130683
High Similarity	0.9216	NPC323361
High Similarity	0.92	NPC23134
High Similarity	0.92	NPC124963
High Similarity	0.92	NPC233726
High Similarity	0.9074	NPC34877
High Similarity	0.9074	NPC317023
High Similarity	0.9074	NPC290179
High Similarity	0.88	NPC299781
High Similarity	0.88	NPC42503
High Similarity	0.88	NPC157193
High Similarity	0.88	NPC282143
High Similarity	0.875	NPC477750
High Similarity	0.875	NPC477762
High Similarity	0.875	NPC477755
High Similarity	0.875	NPC477763
High Similarity	0.875	NPC477757
High Similarity	0.875	NPC477753
High Similarity	0.8627	NPC323574
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	NPC219040
Intermediate Similarity	0.84	NPC321087
Intermediate Similarity	0.84	NPC277475
Intermediate Similarity	0.8364	NPC148424
Intermediate Similarity	0.8305	NPC6848
Intermediate Similarity	0.8167	NPC471760
Intermediate Similarity	0.8167	NPC147292
Intermediate Similarity	0.8167	NPC471761
Intermediate Similarity	0.8167	NPC76881
Intermediate Similarity	0.8167	NPC12040
Intermediate Similarity	0.8167	NPC190418
Intermediate Similarity	0.8163	NPC70756
Intermediate Similarity	0.8163	NPC320240
Intermediate Similarity	0.8103	NPC472026
Intermediate Similarity	0.8077	NPC82512
Intermediate Similarity	0.807	NPC320032
Intermediate Similarity	0.807	NPC322855
Intermediate Similarity	0.8033	NPC477751
Intermediate Similarity	0.8033	NPC477752
Intermediate Similarity	0.8033	NPC477764
Intermediate Similarity	0.8033	NPC477756
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	NPC213159
Intermediate Similarity	0.7931	NPC143326
Intermediate Similarity	0.7903	NPC477754
Intermediate Similarity	0.7903	NPC477759
Intermediate Similarity	0.7903	NPC477760
Intermediate Similarity	0.7903	NPC477761
Intermediate Similarity	0.7903	NPC477758
Intermediate Similarity	0.7833	NPC268243
Intermediate Similarity	0.7818	NPC317626
Intermediate Similarity	0.7818	NPC314821
Intermediate Similarity	0.7818	NPC317501
Intermediate Similarity	0.7797	NPC155457
Intermediate Similarity	0.7778	NPC50228
Intermediate Similarity	0.7778	NPC250619
Intermediate Similarity	0.7778	NPC97736
Intermediate Similarity	0.7778	NPC67099
Intermediate Similarity	0.7692	NPC252918
Intermediate Similarity	0.7692	NPC230789
Intermediate Similarity	0.7656	NPC211428
Intermediate Similarity	0.7656	NPC241265
Intermediate Similarity	0.7656	NPC285003
Intermediate Similarity	0.7551	NPC266553
Intermediate Similarity	0.7541	NPC277570
Intermediate Similarity	0.7541	NPC325773
Intermediate Similarity	0.7538	NPC52268
Intermediate Similarity	0.7538	NPC53760
Intermediate Similarity	0.7538	NPC474078
Intermediate Similarity	0.7451	NPC29721
Intermediate Similarity	0.7419	NPC13143
Intermediate Similarity	0.7419	NPC31496
Intermediate Similarity	0.7419	NPC294813
Intermediate Similarity	0.7344	NPC32148
Intermediate Similarity	0.7344	NPC206601
Intermediate Similarity	0.7313	NPC225748
Intermediate Similarity	0.7313	NPC9763
Intermediate Similarity	0.7313	NPC39266
Intermediate Similarity	0.7313	NPC169085
Intermediate Similarity	0.7313	NPC163812
Intermediate Similarity	0.7313	NPC206823
Intermediate Similarity	0.7273	NPC471879
Intermediate Similarity	0.7255	NPC320189
Intermediate Similarity	0.7059	NPC132938
Intermediate Similarity	0.7059	NPC55652
Intermediate Similarity	0.7	NPC477350
Intermediate Similarity	0.7	NPC279575
Remote Similarity	0.6957	NPC166250
Remote Similarity	0.6912	NPC185419
Remote Similarity	0.6912	NPC184550
Remote Similarity	0.6901	NPC476783
Remote Similarity	0.6901	NPC216883
Remote Similarity	0.6901	NPC476782
Remote Similarity	0.6901	NPC476781
Remote Similarity	0.6842	NPC329095
Remote Similarity	0.6812	NPC308096
Remote Similarity	0.6812	NPC470660
Remote Similarity	0.6812	NPC470659
Remote Similarity	0.6812	NPC291228
Remote Similarity	0.6806	NPC477329
Remote Similarity	0.6806	NPC109887
Remote Similarity	0.6806	NPC477323
Remote Similarity	0.6806	NPC150557
Remote Similarity	0.6806	NPC475425
Remote Similarity	0.6806	NPC316807
Remote Similarity	0.6806	NPC477325
Remote Similarity	0.6806	NPC113745
Remote Similarity	0.6806	NPC146380
Remote Similarity	0.6806	NPC477326
Remote Similarity	0.6806	NPC477328
Remote Similarity	0.6806	NPC98750
Remote Similarity	0.6806	NPC477320
Remote Similarity	0.6806	NPC477330
Remote Similarity	0.6806	NPC281563
Remote Similarity	0.6727	NPC88638
Remote Similarity	0.6724	NPC320043
Remote Similarity	0.6724	NPC103672
Remote Similarity	0.6714	NPC308489
Remote Similarity	0.6714	NPC138273
Remote Similarity	0.6712	NPC170595
Remote Similarity	0.6712	NPC477346
Remote Similarity	0.6712	NPC146992
Remote Similarity	0.6712	NPC318258
Remote Similarity	0.6712	NPC158302
Remote Similarity	0.6712	NPC85759
Remote Similarity	0.6712	NPC294748
Remote Similarity	0.6712	NPC22742
Remote Similarity	0.6712	NPC477344
Remote Similarity	0.6712	NPC70574
Remote Similarity	0.6667	NPC326557
Remote Similarity	0.6667	NPC329128
Remote Similarity	0.6667	NPC107091
Remote Similarity	0.6667	NPC322158
Remote Similarity	0.6667	NPC207656
Remote Similarity	0.6622	NPC471420
Remote Similarity	0.6622	NPC127295
Remote Similarity	0.6622	NPC163362
Remote Similarity	0.6622	NPC267592
Remote Similarity	0.6575	NPC272841
Remote Similarity	0.6567	NPC179823
Remote Similarity	0.6533	NPC472203
Remote Similarity	0.6533	NPC477319
Remote Similarity	0.6533	NPC472204
Remote Similarity	0.6533	NPC184915
Remote Similarity	0.6533	NPC173328
Remote Similarity	0.6533	NPC477318
Remote Similarity	0.6533	NPC477331
Remote Similarity	0.6533	NPC476087
Remote Similarity	0.6533	NPC307400
Remote Similarity	0.6533	NPC475327
Remote Similarity	0.6533	NPC89843
Remote Similarity	0.6533	NPC126685
Remote Similarity	0.6533	NPC477317
Remote Similarity	0.6533	NPC472200
Remote Similarity	0.6533	NPC186992
Remote Similarity	0.6533	NPC183888
Remote Similarity	0.6533	NPC472202
Remote Similarity	0.6533	NPC475667
Remote Similarity	0.6533	NPC115013
Remote Similarity	0.6533	NPC27289
Remote Similarity	0.6533	NPC123204
Remote Similarity	0.6533	NPC169345
Remote Similarity	0.6533	NPC290012
Remote Similarity	0.6533	NPC238056
Remote Similarity	0.6533	NPC297768
Remote Similarity	0.6533	NPC269318
Remote Similarity	0.6533	NPC472205
Remote Similarity	0.6533	NPC224953
Remote Similarity	0.6533	NPC143421
Remote Similarity	0.6533	NPC472201
Remote Similarity	0.6533	NPC36927
Remote Similarity	0.6533	NPC475270
Remote Similarity	0.6533	NPC259294

Drug Structure

NPD893 OpenBabel08201723412D 31 32 0 0 1 0 0 0 0 0999 V2000 -0.8660 -1.5000 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 -0.5000 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 -1.7321 -0.0000 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 2.5981 1.5000 0.0000 C 0 0 2 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 -0.8660 1.5000 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 3.4641 0.0000 0.0000 C 0 0 3 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 -1.7321 -2.0000 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 -2.5981 1.5000 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 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 -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 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 1 1 6 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 2 1 6 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 6 0 0 0 6 9 1 0 0 0 0 6 16 1 6 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 6 0 0 0 8 11 1 0 0 0 0 8 18 1 1 0 0 0 9 12 1 0 0 0 0 9 19 1 1 0 0 0 10 23 1 1 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 6 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	DB04465
ChEMBL
IUPHAR/BPS
PharmaGKB	PA450161
KEGG Drug	D00046
PubChem CID
ChEBI	17716
CAS Number	63-42-3

Drug Properties

Molecular Weight	342.12
ALogP	-4.2603
MLogP	1.57
XLogP	-3.663
HDA	11
HBD	8
Rotatable Bonds	12
TPSA	189.53
RO5 Violation	2