NPASS drugs

Drug Information

Drug ID:	NPD2231
Drug Name:	Emixustat Hydrochloride
Molecular Formula:	C16H25NO2.ClH
Canonical SMILES:	NCC[C@H](c1cccc(c1)OCC1CCCCC1)O.Cl
Standard InCHI:	InChI=1S/C16H25NO2.ClH/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13;/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2;1H/t16-;/m1./s1
Standard InCHIKey:	BPZWRYOUJMDQSY-PKLMIRHRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2231

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	114
0.1-0.2	793
0.2-0.3	2725
0.3-0.4	8992
0.4-0.5	4359
0.5-0.6	6888
0.6-0.7	6046
0.7-0.8	962
0.8-0.85	11
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	0.824	NPC318357
Intermediate Similarity	0.8189	NPC328267
Intermediate Similarity	0.8182	NPC26524
Intermediate Similarity	0.8074	NPC318591
Intermediate Similarity	0.8074	NPC231163
Intermediate Similarity	0.803	NPC329595
Intermediate Similarity	0.803	NPC326599
Intermediate Similarity	0.8017	NPC21890
Intermediate Similarity	0.8016	NPC263835
Intermediate Similarity	0.8016	NPC321133
Intermediate Similarity	0.8	NPC283616
Intermediate Similarity	0.7969	NPC188997
Intermediate Similarity	0.7966	NPC470393
Intermediate Similarity	0.7923	NPC320242
Intermediate Similarity	0.7923	NPC136112
Intermediate Similarity	0.7923	NPC141739
Intermediate Similarity	0.7907	NPC261992
Intermediate Similarity	0.7907	NPC140359
Intermediate Similarity	0.7907	NPC13020
Intermediate Similarity	0.7903	NPC301321
Intermediate Similarity	0.7891	NPC127389
Intermediate Similarity	0.7891	NPC290451
Intermediate Similarity	0.7881	NPC108875
Intermediate Similarity	0.7881	NPC38079
Intermediate Similarity	0.7874	NPC232295
Intermediate Similarity	0.7874	NPC474131
Intermediate Similarity	0.7846	NPC62101
Intermediate Similarity	0.7846	NPC95733
Intermediate Similarity	0.7846	NPC109822
Intermediate Similarity	0.7846	NPC94276
Intermediate Similarity	0.7833	NPC186469
Intermediate Similarity	0.7829	NPC471315
Intermediate Similarity	0.7829	NPC471314
Intermediate Similarity	0.7823	NPC470837
Intermediate Similarity	0.7815	NPC42383
Intermediate Similarity	0.7805	NPC474920
Intermediate Similarity	0.7797	NPC192596
Intermediate Similarity	0.7797	NPC68055
Intermediate Similarity	0.7795	NPC32152
Intermediate Similarity	0.7795	NPC43275
Intermediate Similarity	0.7786	NPC29477
Intermediate Similarity	0.7778	NPC137096
Intermediate Similarity	0.7778	NPC120075
Intermediate Similarity	0.7769	NPC75440
Intermediate Similarity	0.7769	NPC97811
Intermediate Similarity	0.7734	NPC17388
Intermediate Similarity	0.7734	NPC53596
Intermediate Similarity	0.7734	NPC289330
Intermediate Similarity	0.7734	NPC160120
Intermediate Similarity	0.7734	NPC471308
Intermediate Similarity	0.7727	NPC58607
Intermediate Similarity	0.7727	NPC178284
Intermediate Similarity	0.7727	NPC191037
Intermediate Similarity	0.7712	NPC51633
Intermediate Similarity	0.771	NPC48990
Intermediate Similarity	0.771	NPC114901
Intermediate Similarity	0.771	NPC293701
Intermediate Similarity	0.7705	NPC145638
Intermediate Similarity	0.7705	NPC290566
Intermediate Similarity	0.7705	NPC474272
Intermediate Similarity	0.7704	NPC97870
Intermediate Similarity	0.7704	NPC247018
Intermediate Similarity	0.7704	NPC307123
Intermediate Similarity	0.7698	NPC154256
Intermediate Similarity	0.7698	NPC290470
Intermediate Similarity	0.7692	NPC71090
Intermediate Similarity	0.7692	NPC46586
Intermediate Similarity	0.7692	NPC204535
Intermediate Similarity	0.7686	NPC233320
Intermediate Similarity	0.7674	NPC473875
Intermediate Similarity	0.7669	NPC118787
Intermediate Similarity	0.7669	NPC111247
Intermediate Similarity	0.7669	NPC163332
Intermediate Similarity	0.7669	NPC41706
Intermediate Similarity	0.7669	NPC292056
Intermediate Similarity	0.7669	NPC183181
Intermediate Similarity	0.7669	NPC147821
Intermediate Similarity	0.7669	NPC319625
Intermediate Similarity	0.7667	NPC8302
Intermediate Similarity	0.7661	NPC165646
Intermediate Similarity	0.7656	NPC51341
Intermediate Similarity	0.7656	NPC256369
Intermediate Similarity	0.7652	NPC81641
Intermediate Similarity	0.7652	NPC476254
Intermediate Similarity	0.7652	NPC194519
Intermediate Similarity	0.7652	NPC131397
Intermediate Similarity	0.7638	NPC86947
Intermediate Similarity	0.7638	NPC187993
Intermediate Similarity	0.7638	NPC238176
Intermediate Similarity	0.7634	NPC211218
Intermediate Similarity	0.7634	NPC474130
Intermediate Similarity	0.7627	NPC294741
Intermediate Similarity	0.7623	NPC201959
Intermediate Similarity	0.7623	NPC241549
Intermediate Similarity	0.7619	NPC473718
Intermediate Similarity	0.7615	NPC211992
Intermediate Similarity	0.7612	NPC72529
Intermediate Similarity	0.7603	NPC113457
Intermediate Similarity	0.7603	NPC326801
Intermediate Similarity	0.7597	NPC118522
Intermediate Similarity	0.7597	NPC115627
Intermediate Similarity	0.7597	NPC169207
Intermediate Similarity	0.7594	NPC301713
Intermediate Similarity	0.7583	NPC323810
Intermediate Similarity	0.7583	NPC12987
Intermediate Similarity	0.7583	NPC474603
Intermediate Similarity	0.7581	NPC166837
Intermediate Similarity	0.7581	NPC266932
Intermediate Similarity	0.7581	NPC55300
Intermediate Similarity	0.7578	NPC474040
Intermediate Similarity	0.7578	NPC474214
Intermediate Similarity	0.7574	NPC284232
Intermediate Similarity	0.7559	NPC69539
Intermediate Similarity	0.7557	NPC85488
Intermediate Similarity	0.7557	NPC298486
Intermediate Similarity	0.7557	NPC120638
Intermediate Similarity	0.7557	NPC150026
Intermediate Similarity	0.7556	NPC5851
Intermediate Similarity	0.7556	NPC86030
Intermediate Similarity	0.7556	NPC202582
Intermediate Similarity	0.7556	NPC472797
Intermediate Similarity	0.7556	NPC222004
Intermediate Similarity	0.7556	NPC190629
Intermediate Similarity	0.7556	NPC470258
Intermediate Similarity	0.7556	NPC226788
Intermediate Similarity	0.7556	NPC210623
Intermediate Similarity	0.7556	NPC218856
Intermediate Similarity	0.7556	NPC273295
Intermediate Similarity	0.7556	NPC3439
Intermediate Similarity	0.7556	NPC285339
Intermediate Similarity	0.7554	NPC14600
Intermediate Similarity	0.7554	NPC204848
Intermediate Similarity	0.7554	NPC474673
Intermediate Similarity	0.7554	NPC41473
Intermediate Similarity	0.7554	NPC312770
Intermediate Similarity	0.7554	NPC160607
Intermediate Similarity	0.7542	NPC100870
Intermediate Similarity	0.7541	NPC194034
Intermediate Similarity	0.7538	NPC207613
Intermediate Similarity	0.7537	NPC251571
Intermediate Similarity	0.7519	NPC163036
Intermediate Similarity	0.7519	NPC474320
Intermediate Similarity	0.7519	NPC471449
Intermediate Similarity	0.7517	NPC471032
Intermediate Similarity	0.7517	NPC470935
Intermediate Similarity	0.75	NPC196193
Intermediate Similarity	0.75	NPC164386
Intermediate Similarity	0.75	NPC114102
Intermediate Similarity	0.75	NPC475880
Intermediate Similarity	0.75	NPC46844
Intermediate Similarity	0.75	NPC137685
Intermediate Similarity	0.75	NPC280704
Intermediate Similarity	0.7481	NPC38604
Intermediate Similarity	0.7481	NPC324571
Intermediate Similarity	0.7481	NPC155838
Intermediate Similarity	0.7481	NPC470084
Intermediate Similarity	0.7481	NPC312675
Intermediate Similarity	0.7481	NPC343720
Intermediate Similarity	0.7481	NPC470212
Intermediate Similarity	0.7481	NPC113865
Intermediate Similarity	0.7481	NPC212965
Intermediate Similarity	0.7481	NPC476165
Intermediate Similarity	0.7481	NPC211179
Intermediate Similarity	0.7481	NPC184651
Intermediate Similarity	0.7481	NPC262156
Intermediate Similarity	0.7481	NPC473853
Intermediate Similarity	0.7481	NPC54872
Intermediate Similarity	0.748	NPC53906
Intermediate Similarity	0.7464	NPC26394
Intermediate Similarity	0.7463	NPC206882
Intermediate Similarity	0.7459	NPC135464
Intermediate Similarity	0.7459	NPC92623
Intermediate Similarity	0.7458	NPC474073
Intermediate Similarity	0.7458	NPC470161
Intermediate Similarity	0.745	NPC150670
Intermediate Similarity	0.7448	NPC277857
Intermediate Similarity	0.7448	NPC115144
Intermediate Similarity	0.7445	NPC214869
Intermediate Similarity	0.7445	NPC471953
Intermediate Similarity	0.7445	NPC153019
Intermediate Similarity	0.7445	NPC469625
Intermediate Similarity	0.7445	NPC469613
Intermediate Similarity	0.7445	NPC30043
Intermediate Similarity	0.7445	NPC472597
Intermediate Similarity	0.7444	NPC248557
Intermediate Similarity	0.7442	NPC329980
Intermediate Similarity	0.744	NPC275627
Intermediate Similarity	0.7426	NPC472796
Intermediate Similarity	0.7426	NPC35961
Intermediate Similarity	0.7426	NPC52029
Intermediate Similarity	0.7426	NPC475875
Intermediate Similarity	0.7426	NPC472795
Intermediate Similarity	0.7426	NPC97326
Intermediate Similarity	0.7426	NPC195749
Intermediate Similarity	0.7424	NPC77789
Intermediate Similarity	0.7424	NPC152946
Intermediate Similarity	0.7424	NPC18128
Intermediate Similarity	0.7413	NPC78530
Intermediate Similarity	0.7407	NPC118533
Intermediate Similarity	0.7407	NPC153990

Drug Structure

NPD2231 OpenBabel08211701392D 23 23 0 0 1 0 0 0 0 0999 V2000 6.5622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -2.5123 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 9 1 6 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 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	263.19
ALogP	-2.3384
MLogP	2.89
XLogP	3.396
HDA	2
HBD	2
Rotatable Bonds	8
TPSA	55.48
RO5 Violation	0