NPASS drugs

Drug Information

Drug ID:	NPD3025
Drug Name:
Molecular Formula:	C18H22O5S
Canonical SMILES:	O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1
Standard InCHIKey:	JKKFKPJIXZFSSB-CBZIJGRNSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3025

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	220
0.1-0.2	1267
0.2-0.3	1691
0.3-0.4	4656
0.4-0.5	8107
0.5-0.6	8647
0.6-0.7	5619
0.7-0.8	645
0.8-0.85	25
0.85-0.9	10
0.9-0.95	2
0.95-1	1

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	0.9823	NPC21216
High Similarity	0.9224	NPC190501
High Similarity	0.9224	NPC318552
High Similarity	0.8814	NPC79933
High Similarity	0.8814	NPC473974
High Similarity	0.8814	NPC31296
High Similarity	0.8814	NPC258366
High Similarity	0.8689	NPC15127
High Similarity	0.8655	NPC42657
High Similarity	0.8629	NPC30491
High Similarity	0.8629	NPC262936
High Similarity	0.8512	NPC32322
High Similarity	0.8512	NPC259703
Intermediate Similarity	0.8448	NPC322753
Intermediate Similarity	0.8374	NPC176208
Intermediate Similarity	0.8306	NPC471187
Intermediate Similarity	0.8306	NPC198014
Intermediate Similarity	0.8293	NPC162935
Intermediate Similarity	0.8293	NPC154696
Intermediate Similarity	0.8293	NPC249340
Intermediate Similarity	0.8293	NPC253627
Intermediate Similarity	0.8254	NPC269598
Intermediate Similarity	0.824	NPC75432
Intermediate Similarity	0.824	NPC181334
Intermediate Similarity	0.8226	NPC11250
Intermediate Similarity	0.8211	NPC241001
Intermediate Similarity	0.8175	NPC87985
Intermediate Similarity	0.8115	NPC164649
Intermediate Similarity	0.8115	NPC48342
Intermediate Similarity	0.8099	NPC33900
Intermediate Similarity	0.808	NPC121168
Intermediate Similarity	0.8062	NPC276238
Intermediate Similarity	0.8047	NPC176130
Intermediate Similarity	0.8047	NPC84672
Intermediate Similarity	0.8047	NPC69424
Intermediate Similarity	0.8047	NPC78364
Intermediate Similarity	0.8034	NPC11554
Intermediate Similarity	0.8031	NPC137750
Intermediate Similarity	0.7984	NPC99734
Intermediate Similarity	0.797	NPC252343
Intermediate Similarity	0.7969	NPC71610
Intermediate Similarity	0.792	NPC328504
Intermediate Similarity	0.792	NPC164852
Intermediate Similarity	0.7907	NPC72667
Intermediate Similarity	0.7899	NPC141782
Intermediate Similarity	0.7869	NPC469719
Intermediate Similarity	0.7863	NPC108129
Intermediate Similarity	0.7857	NPC77569
Intermediate Similarity	0.7857	NPC142198
Intermediate Similarity	0.784	NPC478121
Intermediate Similarity	0.7836	NPC477596
Intermediate Similarity	0.7833	NPC176279
Intermediate Similarity	0.7833	NPC260323
Intermediate Similarity	0.7829	NPC254492
Intermediate Similarity	0.7823	NPC328694
Intermediate Similarity	0.7812	NPC474766
Intermediate Similarity	0.7812	NPC199273
Intermediate Similarity	0.7805	NPC137496
Intermediate Similarity	0.7805	NPC154511
Intermediate Similarity	0.7805	NPC247858
Intermediate Similarity	0.7805	NPC257540
Intermediate Similarity	0.7805	NPC474387
Intermediate Similarity	0.7805	NPC474358
Intermediate Similarity	0.7803	NPC164295
Intermediate Similarity	0.7803	NPC471851
Intermediate Similarity	0.7795	NPC91478
Intermediate Similarity	0.7787	NPC268160
Intermediate Similarity	0.7787	NPC195922
Intermediate Similarity	0.7786	NPC303910
Intermediate Similarity	0.7786	NPC171460
Intermediate Similarity	0.7778	NPC474175
Intermediate Similarity	0.7769	NPC250323
Intermediate Similarity	0.7761	NPC477594
Intermediate Similarity	0.7761	NPC202225
Intermediate Similarity	0.7752	NPC137416
Intermediate Similarity	0.775	NPC13482
Intermediate Similarity	0.7724	NPC192948
Intermediate Similarity	0.7724	NPC35797
Intermediate Similarity	0.7724	NPC147179
Intermediate Similarity	0.7717	NPC120545
Intermediate Similarity	0.7712	NPC188677
Intermediate Similarity	0.771	NPC96024
Intermediate Similarity	0.7704	NPC43353
Intermediate Similarity	0.7692	NPC8931
Intermediate Similarity	0.7692	NPC261573
Intermediate Similarity	0.7692	NPC120693
Intermediate Similarity	0.7687	NPC475627
Intermediate Similarity	0.7687	NPC18982
Intermediate Similarity	0.7687	NPC477139
Intermediate Similarity	0.7687	NPC78307
Intermediate Similarity	0.7687	NPC475346
Intermediate Similarity	0.7687	NPC475457
Intermediate Similarity	0.7686	NPC77772
Intermediate Similarity	0.7686	NPC471188
Intermediate Similarity	0.7686	NPC95716
Intermediate Similarity	0.7669	NPC239134
Intermediate Similarity	0.7669	NPC243305
Intermediate Similarity	0.7669	NPC476847
Intermediate Similarity	0.7664	NPC234548
Intermediate Similarity	0.7664	NPC248287
Intermediate Similarity	0.7661	NPC471925
Intermediate Similarity	0.7661	NPC477137
Intermediate Similarity	0.7661	NPC471668
Intermediate Similarity	0.7661	NPC308828
Intermediate Similarity	0.7661	NPC308311
Intermediate Similarity	0.7661	NPC471924
Intermediate Similarity	0.7661	NPC471928
Intermediate Similarity	0.7661	NPC219112
Intermediate Similarity	0.7661	NPC38893
Intermediate Similarity	0.7656	NPC321402
Intermediate Similarity	0.7656	NPC164947
Intermediate Similarity	0.7652	NPC25736
Intermediate Similarity	0.7652	NPC206028
Intermediate Similarity	0.7647	NPC228737
Intermediate Similarity	0.7647	NPC193358
Intermediate Similarity	0.7643	NPC477207
Intermediate Similarity	0.7638	NPC190971
Intermediate Similarity	0.7634	NPC471530
Intermediate Similarity	0.7623	NPC46940
Intermediate Similarity	0.7623	NPC286222
Intermediate Similarity	0.7619	NPC323074
Intermediate Similarity	0.7612	NPC165612
Intermediate Similarity	0.7603	NPC95126
Intermediate Similarity	0.7603	NPC475002
Intermediate Similarity	0.76	NPC477136
Intermediate Similarity	0.76	NPC471926
Intermediate Similarity	0.76	NPC304510
Intermediate Similarity	0.76	NPC172219
Intermediate Similarity	0.76	NPC16030
Intermediate Similarity	0.7591	NPC471152
Intermediate Similarity	0.7591	NPC477592
Intermediate Similarity	0.7591	NPC475957
Intermediate Similarity	0.7576	NPC48248
Intermediate Similarity	0.7576	NPC3009
Intermediate Similarity	0.7574	NPC89504
Intermediate Similarity	0.7574	NPC103082
Intermediate Similarity	0.7574	NPC95485
Intermediate Similarity	0.7574	NPC153088
Intermediate Similarity	0.7574	NPC88065
Intermediate Similarity	0.7571	NPC477209
Intermediate Similarity	0.7563	NPC70843
Intermediate Similarity	0.7561	NPC715
Intermediate Similarity	0.7559	NPC477037
Intermediate Similarity	0.7559	NPC325544
Intermediate Similarity	0.7559	NPC318581
Intermediate Similarity	0.7559	NPC68339
Intermediate Similarity	0.7557	NPC177925
Intermediate Similarity	0.7557	NPC471929
Intermediate Similarity	0.7557	NPC471935
Intermediate Similarity	0.7557	NPC471930
Intermediate Similarity	0.7556	NPC476282
Intermediate Similarity	0.7556	NPC111845
Intermediate Similarity	0.7556	NPC49742
Intermediate Similarity	0.7554	NPC476534
Intermediate Similarity	0.7541	NPC266937
Intermediate Similarity	0.7541	NPC470770
Intermediate Similarity	0.754	NPC471671
Intermediate Similarity	0.754	NPC469609
Intermediate Similarity	0.7538	NPC471927
Intermediate Similarity	0.7537	NPC291001
Intermediate Similarity	0.7536	NPC469681
Intermediate Similarity	0.7536	NPC469680
Intermediate Similarity	0.7536	NPC471974
Intermediate Similarity	0.7536	NPC477593
Intermediate Similarity	0.7521	NPC88141
Intermediate Similarity	0.752	NPC92
Intermediate Similarity	0.752	NPC141001
Intermediate Similarity	0.752	NPC469663
Intermediate Similarity	0.752	NPC312105
Intermediate Similarity	0.7519	NPC131684
Intermediate Similarity	0.7519	NPC282577
Intermediate Similarity	0.7519	NPC99731
Intermediate Similarity	0.7518	NPC7464
Intermediate Similarity	0.75	NPC477275
Intermediate Similarity	0.75	NPC471534
Intermediate Similarity	0.75	NPC293454
Intermediate Similarity	0.75	NPC151477
Intermediate Similarity	0.75	NPC213122
Intermediate Similarity	0.7481	NPC470649
Intermediate Similarity	0.7481	NPC478107
Intermediate Similarity	0.7481	NPC183103
Intermediate Similarity	0.748	NPC62867
Intermediate Similarity	0.748	NPC126002
Intermediate Similarity	0.748	NPC469644
Intermediate Similarity	0.748	NPC177962
Intermediate Similarity	0.748	NPC93071
Intermediate Similarity	0.7479	NPC471186
Intermediate Similarity	0.7464	NPC36868
Intermediate Similarity	0.7464	NPC476393
Intermediate Similarity	0.7464	NPC49911
Intermediate Similarity	0.7464	NPC277559
Intermediate Similarity	0.7464	NPC98804
Intermediate Similarity	0.7462	NPC375356
Intermediate Similarity	0.7462	NPC273683
Intermediate Similarity	0.746	NPC325295
Intermediate Similarity	0.746	NPC76308
Intermediate Similarity	0.7459	NPC222905
Intermediate Similarity	0.7445	NPC472804
Intermediate Similarity	0.7445	NPC283088
Intermediate Similarity	0.7445	NPC173569

Drug Structure

NPD3025 OpenBabel08211702562D 24 27 0 0 1 0 0 0 0 0999 V2000 -6.3312 -0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -2.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7991 -2.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2845 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 -0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -1.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 -0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 -0.9702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3709 -1.8115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3425 -1.8114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7995 -0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 -0.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2997 -0.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 6 0 0 0 14 15 1 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 16 18 1 6 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 1 1 6 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M CHG 1 20 -1 M END $$$$

External Identifiers

TTD	DNCL001633; DIB012782
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23667301
ChEBI
CAS Number

Drug Properties

Molecular Weight	349.11
ALogP	-0.6268
MLogP	2.78
XLogP	2.742
HDA	4
HBD	0
Rotatable Bonds	4
TPSA	91.88
RO5 Violation	0