NPASS drugs

Drug Information

Drug ID:	NPD5058
Drug Name:	Ertugliflozin
Molecular Formula:	C22H25ClO7
Canonical SMILES:	CCOc1ccc(cc1)Cc1cc(ccc1Cl)[C@]12OC[C@@](O1)(CO)[C@H]([C@@H]([C@H]2O)O)O
Standard InCHI:	InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1
Standard InCHIKey:	MCIACXAZCBVDEE-CUUWFGFTSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5058

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	277
0.1-0.2	1127
0.2-0.3	2557
0.3-0.4	7040
0.4-0.5	6728
0.5-0.6	4393
0.6-0.7	7131
0.7-0.8	1608
0.8-0.85	29
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	0.8207	NPC79957
Intermediate Similarity	0.8201	NPC287429
Intermediate Similarity	0.8194	NPC215037
Intermediate Similarity	0.8138	NPC117048
Intermediate Similarity	0.8138	NPC124085
Intermediate Similarity	0.8133	NPC217635
Intermediate Similarity	0.8133	NPC471667
Intermediate Similarity	0.8133	NPC79429
Intermediate Similarity	0.8079	NPC476301
Intermediate Similarity	0.8079	NPC43508
Intermediate Similarity	0.8069	NPC85435
Intermediate Similarity	0.8067	NPC46092
Intermediate Similarity	0.8058	NPC476142
Intermediate Similarity	0.8056	NPC103799
Intermediate Similarity	0.8054	NPC108674
Intermediate Similarity	0.8043	NPC469412
Intermediate Similarity	0.8043	NPC198734
Intermediate Similarity	0.8041	NPC475836
Intermediate Similarity	0.8027	NPC3049
Intermediate Similarity	0.8027	NPC20829
Intermediate Similarity	0.8027	NPC18189
Intermediate Similarity	0.8027	NPC262585
Intermediate Similarity	0.8014	NPC476411
Intermediate Similarity	0.8014	NPC187194
Intermediate Similarity	0.8013	NPC283995
Intermediate Similarity	0.8013	NPC129417
Intermediate Similarity	0.8013	NPC470235
Intermediate Similarity	0.8	NPC246947
Intermediate Similarity	0.8	NPC472353
Intermediate Similarity	0.7974	NPC224674
Intermediate Similarity	0.7974	NPC31325
Intermediate Similarity	0.7974	NPC114505
Intermediate Similarity	0.7974	NPC193473
Intermediate Similarity	0.7974	NPC15956
Intermediate Similarity	0.7974	NPC275284
Intermediate Similarity	0.7974	NPC213074
Intermediate Similarity	0.7973	NPC474687
Intermediate Similarity	0.7971	NPC469708
Intermediate Similarity	0.7971	NPC60589
Intermediate Similarity	0.7961	NPC18979
Intermediate Similarity	0.7947	NPC470950
Intermediate Similarity	0.7947	NPC185307
Intermediate Similarity	0.7947	NPC81638
Intermediate Similarity	0.7945	NPC25821
Intermediate Similarity	0.7935	NPC98624
Intermediate Similarity	0.7933	NPC5155
Intermediate Similarity	0.7931	NPC162801
Intermediate Similarity	0.7922	NPC270751
Intermediate Similarity	0.7919	NPC183781
Intermediate Similarity	0.7917	NPC270849
Intermediate Similarity	0.7917	NPC26653
Intermediate Similarity	0.7914	NPC269242
Intermediate Similarity	0.7908	NPC112861
Intermediate Similarity	0.7905	NPC172818
Intermediate Similarity	0.7905	NPC25695
Intermediate Similarity	0.7895	NPC471063
Intermediate Similarity	0.7887	NPC81641
Intermediate Similarity	0.7887	NPC470510
Intermediate Similarity	0.7881	NPC253878
Intermediate Similarity	0.7881	NPC230718
Intermediate Similarity	0.7881	NPC84207
Intermediate Similarity	0.7881	NPC5253
Intermediate Similarity	0.7881	NPC139976
Intermediate Similarity	0.7881	NPC49542
Intermediate Similarity	0.7881	NPC128337
Intermediate Similarity	0.7881	NPC476356
Intermediate Similarity	0.7877	NPC230219
Intermediate Similarity	0.7877	NPC13005
Intermediate Similarity	0.7862	NPC474491
Intermediate Similarity	0.7862	NPC80600
Intermediate Similarity	0.7862	NPC472024
Intermediate Similarity	0.7857	NPC296377
Intermediate Similarity	0.7852	NPC138738
Intermediate Similarity	0.7852	NPC87777
Intermediate Similarity	0.7852	NPC470413
Intermediate Similarity	0.7852	NPC262328
Intermediate Similarity	0.7847	NPC274717
Intermediate Similarity	0.7847	NPC87224
Intermediate Similarity	0.7847	NPC222572
Intermediate Similarity	0.7843	NPC469586
Intermediate Similarity	0.7843	NPC22150
Intermediate Similarity	0.7843	NPC279298
Intermediate Similarity	0.7843	NPC38041
Intermediate Similarity	0.7829	NPC116922
Intermediate Similarity	0.7823	NPC115022
Intermediate Similarity	0.7823	NPC92805
Intermediate Similarity	0.7823	NPC26394
Intermediate Similarity	0.7823	NPC294166
Intermediate Similarity	0.7815	NPC76871
Intermediate Similarity	0.7815	NPC471414
Intermediate Similarity	0.7815	NPC472711
Intermediate Similarity	0.7815	NPC210192
Intermediate Similarity	0.7808	NPC196765
Intermediate Similarity	0.7808	NPC164574
Intermediate Similarity	0.7808	NPC476166
Intermediate Similarity	0.7808	NPC300875
Intermediate Similarity	0.7808	NPC121376
Intermediate Similarity	0.7808	NPC129784
Intermediate Similarity	0.7808	NPC129106
Intermediate Similarity	0.7808	NPC475067
Intermediate Similarity	0.7808	NPC280653
Intermediate Similarity	0.7808	NPC17343
Intermediate Similarity	0.7808	NPC206224
Intermediate Similarity	0.7808	NPC268917
Intermediate Similarity	0.7808	NPC236014
Intermediate Similarity	0.7808	NPC150011
Intermediate Similarity	0.7808	NPC12875
Intermediate Similarity	0.7808	NPC118114
Intermediate Similarity	0.7808	NPC9912
Intermediate Similarity	0.7808	NPC207892
Intermediate Similarity	0.7808	NPC228369
Intermediate Similarity	0.7806	NPC169510
Intermediate Similarity	0.78	NPC156376
Intermediate Similarity	0.7793	NPC86030
Intermediate Similarity	0.7793	NPC5851
Intermediate Similarity	0.7792	NPC205796
Intermediate Similarity	0.7792	NPC276753
Intermediate Similarity	0.7785	NPC469383
Intermediate Similarity	0.7785	NPC263367
Intermediate Similarity	0.7785	NPC10737
Intermediate Similarity	0.7785	NPC177035
Intermediate Similarity	0.7785	NPC477939
Intermediate Similarity	0.7785	NPC209985
Intermediate Similarity	0.7785	NPC52277
Intermediate Similarity	0.7785	NPC54743
Intermediate Similarity	0.7785	NPC156502
Intermediate Similarity	0.7785	NPC29799
Intermediate Similarity	0.7785	NPC199459
Intermediate Similarity	0.7785	NPC177160
Intermediate Similarity	0.7778	NPC84181
Intermediate Similarity	0.7778	NPC225445
Intermediate Similarity	0.7778	NPC177597
Intermediate Similarity	0.777	NPC97834
Intermediate Similarity	0.777	NPC115335
Intermediate Similarity	0.777	NPC198154
Intermediate Similarity	0.777	NPC470881
Intermediate Similarity	0.777	NPC225696
Intermediate Similarity	0.777	NPC296915
Intermediate Similarity	0.777	NPC223008
Intermediate Similarity	0.777	NPC16485
Intermediate Similarity	0.7763	NPC302506
Intermediate Similarity	0.7763	NPC189115
Intermediate Similarity	0.7763	NPC60249
Intermediate Similarity	0.7755	NPC85799
Intermediate Similarity	0.7755	NPC26080
Intermediate Similarity	0.7755	NPC165686
Intermediate Similarity	0.7755	NPC303422
Intermediate Similarity	0.7748	NPC106944
Intermediate Similarity	0.7746	NPC178449
Intermediate Similarity	0.7746	NPC232454
Intermediate Similarity	0.7746	NPC470907
Intermediate Similarity	0.7742	NPC39657
Intermediate Similarity	0.7742	NPC99183
Intermediate Similarity	0.774	NPC27187
Intermediate Similarity	0.774	NPC470225
Intermediate Similarity	0.7733	NPC134260
Intermediate Similarity	0.7727	NPC85624
Intermediate Similarity	0.7724	NPC474178
Intermediate Similarity	0.7724	NPC470084
Intermediate Similarity	0.7724	NPC302378
Intermediate Similarity	0.7724	NPC245826
Intermediate Similarity	0.7724	NPC252307
Intermediate Similarity	0.7724	NPC72529
Intermediate Similarity	0.7722	NPC474442
Intermediate Similarity	0.7722	NPC302610
Intermediate Similarity	0.7718	NPC238243
Intermediate Similarity	0.7718	NPC101624
Intermediate Similarity	0.7718	NPC184938
Intermediate Similarity	0.7712	NPC473044
Intermediate Similarity	0.7712	NPC477898
Intermediate Similarity	0.7708	NPC206882
Intermediate Similarity	0.7708	NPC276212
Intermediate Similarity	0.7707	NPC472710
Intermediate Similarity	0.7707	NPC475224
Intermediate Similarity	0.7707	NPC472709
Intermediate Similarity	0.7703	NPC6836
Intermediate Similarity	0.7703	NPC263064
Intermediate Similarity	0.7697	NPC471908
Intermediate Similarity	0.7697	NPC469661
Intermediate Similarity	0.7692	NPC109822
Intermediate Similarity	0.7692	NPC94276
Intermediate Similarity	0.7687	NPC181497
Intermediate Similarity	0.7687	NPC271945
Intermediate Similarity	0.7687	NPC277804
Intermediate Similarity	0.7682	NPC292487
Intermediate Similarity	0.7681	NPC473556
Intermediate Similarity	0.7681	NPC301651
Intermediate Similarity	0.7677	NPC155564
Intermediate Similarity	0.7677	NPC107120
Intermediate Similarity	0.7677	NPC102280
Intermediate Similarity	0.7677	NPC74320
Intermediate Similarity	0.7677	NPC162193
Intermediate Similarity	0.7677	NPC248053
Intermediate Similarity	0.7676	NPC471067
Intermediate Similarity	0.7676	NPC150026
Intermediate Similarity	0.7676	NPC71090
Intermediate Similarity	0.7671	NPC97326
Intermediate Similarity	0.7671	NPC248355
Intermediate Similarity	0.7671	NPC295970
Intermediate Similarity	0.7671	NPC218003

Drug Structure

NPD5058 OpenBabel08211706322D 34 37 0 0 1 0 0 0 0 0999 V2000 -1.7925 7.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 6.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 -1.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 -1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 3.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 -1.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 1.6410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2680 2.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2680 0.7947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2908 2.4874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2908 0.7947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4783 -2.6673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 3.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7338 1.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 3.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 -0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 0.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 1.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 1.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 4.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9370 2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 4.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6306 0.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 1 0 0 0 0 3 6 1 0 0 0 0 3 13 2 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 24 1 0 0 0 0 12 21 1 0 0 0 0 12 29 1 0 0 0 0 14 17 1 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 6 0 0 0 19 21 1 1 0 0 0 19 26 1 0 0 0 0 20 22 1 1 0 0 0 20 27 1 0 0 0 0 21 11 1 6 0 0 0 21 30 1 0 0 0 0 22 15 1 6 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015542; DNCL002855
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44814423
ChEBI
CAS Number

Drug Properties

Molecular Weight	436.13
ALogP	-1.1432
MLogP	3
XLogP	3.054
HDA	6
HBD	4
Rotatable Bonds	12
TPSA	108.61
RO5 Violation	0