NPASS drugs

Drug Information

Drug ID:	NPD3026
Drug Name:	Estrone Sulfuric Acid; Estrone-3-sulphate
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)/t14-,15-,16+,18+/m1/s1
Standard InCHIKey:	JKKFKPJIXZFSSB-CBZIJGRNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3026

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	202
0.1-0.2	1229
0.2-0.3	1690
0.3-0.4	4602
0.4-0.5	8117
0.5-0.6	8640
0.6-0.7	5709
0.7-0.8	663
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	1.0	NPC21216
High Similarity	0.9231	NPC190501
High Similarity	0.9231	NPC318552
High Similarity	0.8824	NPC258366
High Similarity	0.8824	NPC473974
High Similarity	0.8824	NPC31296
High Similarity	0.8824	NPC79933
High Similarity	0.8699	NPC15127
High Similarity	0.8667	NPC42657
High Similarity	0.864	NPC262936
High Similarity	0.864	NPC30491
High Similarity	0.8525	NPC32322
High Similarity	0.8525	NPC259703
Intermediate Similarity	0.8462	NPC322753
Intermediate Similarity	0.8387	NPC176208
Intermediate Similarity	0.832	NPC471187
Intermediate Similarity	0.832	NPC198014
Intermediate Similarity	0.8306	NPC253627
Intermediate Similarity	0.8306	NPC162935
Intermediate Similarity	0.8306	NPC249340
Intermediate Similarity	0.8306	NPC154696
Intermediate Similarity	0.8268	NPC269598
Intermediate Similarity	0.8254	NPC181334
Intermediate Similarity	0.824	NPC11250
Intermediate Similarity	0.8226	NPC241001
Intermediate Similarity	0.8189	NPC87985
Intermediate Similarity	0.813	NPC48342
Intermediate Similarity	0.813	NPC164649
Intermediate Similarity	0.811	NPC75432
Intermediate Similarity	0.8095	NPC121168
Intermediate Similarity	0.8077	NPC276238
Intermediate Similarity	0.8062	NPC176130
Intermediate Similarity	0.8062	NPC78364
Intermediate Similarity	0.8062	NPC84672
Intermediate Similarity	0.8062	NPC69424
Intermediate Similarity	0.8051	NPC11554
Intermediate Similarity	0.8047	NPC137750
Intermediate Similarity	0.8	NPC99734
Intermediate Similarity	0.7985	NPC252343
Intermediate Similarity	0.7984	NPC71610
Intermediate Similarity	0.7967	NPC33900
Intermediate Similarity	0.7937	NPC328504
Intermediate Similarity	0.7937	NPC164852
Intermediate Similarity	0.7923	NPC72667
Intermediate Similarity	0.7917	NPC141782
Intermediate Similarity	0.7886	NPC469719
Intermediate Similarity	0.7879	NPC108129
Intermediate Similarity	0.7874	NPC77569
Intermediate Similarity	0.7874	NPC142198
Intermediate Similarity	0.7857	NPC478121
Intermediate Similarity	0.7852	NPC477596
Intermediate Similarity	0.7851	NPC260323
Intermediate Similarity	0.7851	NPC176279
Intermediate Similarity	0.7846	NPC254492
Intermediate Similarity	0.784	NPC328694
Intermediate Similarity	0.7829	NPC474766
Intermediate Similarity	0.7829	NPC199273
Intermediate Similarity	0.7823	NPC154511
Intermediate Similarity	0.7823	NPC474387
Intermediate Similarity	0.7823	NPC137496
Intermediate Similarity	0.7823	NPC247858
Intermediate Similarity	0.7823	NPC257540
Intermediate Similarity	0.7823	NPC474358
Intermediate Similarity	0.782	NPC471851
Intermediate Similarity	0.7812	NPC91478
Intermediate Similarity	0.7805	NPC268160
Intermediate Similarity	0.7805	NPC195922
Intermediate Similarity	0.7803	NPC303910
Intermediate Similarity	0.7803	NPC171460
Intermediate Similarity	0.7795	NPC474175
Intermediate Similarity	0.7787	NPC250323
Intermediate Similarity	0.7778	NPC477594
Intermediate Similarity	0.7778	NPC202225
Intermediate Similarity	0.7778	NPC323074
Intermediate Similarity	0.7769	NPC137416
Intermediate Similarity	0.7769	NPC13482
Intermediate Similarity	0.7742	NPC35797
Intermediate Similarity	0.7742	NPC192948
Intermediate Similarity	0.7742	NPC147179
Intermediate Similarity	0.7734	NPC120545
Intermediate Similarity	0.7731	NPC188677
Intermediate Similarity	0.7727	NPC96024
Intermediate Similarity	0.7721	NPC43353
Intermediate Similarity	0.7717	NPC325544
Intermediate Similarity	0.7717	NPC318581
Intermediate Similarity	0.7717	NPC477037
Intermediate Similarity	0.7712	NPC8931
Intermediate Similarity	0.7712	NPC261573
Intermediate Similarity	0.7712	NPC120693
Intermediate Similarity	0.7705	NPC77772
Intermediate Similarity	0.7705	NPC95716
Intermediate Similarity	0.7705	NPC471188
Intermediate Similarity	0.7704	NPC477139
Intermediate Similarity	0.7704	NPC475627
Intermediate Similarity	0.7704	NPC475457
Intermediate Similarity	0.7704	NPC18982
Intermediate Similarity	0.7704	NPC475346
Intermediate Similarity	0.7704	NPC78307
Intermediate Similarity	0.7698	NPC476534
Intermediate Similarity	0.7687	NPC164295
Intermediate Similarity	0.7687	NPC243305
Intermediate Similarity	0.7687	NPC476847
Intermediate Similarity	0.7681	NPC234548
Intermediate Similarity	0.7681	NPC248287
Intermediate Similarity	0.768	NPC38893
Intermediate Similarity	0.768	NPC471928
Intermediate Similarity	0.768	NPC477137
Intermediate Similarity	0.768	NPC308311
Intermediate Similarity	0.768	NPC308828
Intermediate Similarity	0.768	NPC471924
Intermediate Similarity	0.768	NPC471925
Intermediate Similarity	0.768	NPC219112
Intermediate Similarity	0.768	NPC471668
Intermediate Similarity	0.7674	NPC321402
Intermediate Similarity	0.7674	NPC164947
Intermediate Similarity	0.7669	NPC25736
Intermediate Similarity	0.7669	NPC206028
Intermediate Similarity	0.7667	NPC228737
Intermediate Similarity	0.7664	NPC193358
Intermediate Similarity	0.766	NPC477207
Intermediate Similarity	0.7656	NPC190971
Intermediate Similarity	0.7652	NPC471530
Intermediate Similarity	0.7642	NPC46940
Intermediate Similarity	0.7642	NPC286222
Intermediate Similarity	0.763	NPC165612
Intermediate Similarity	0.7623	NPC475002
Intermediate Similarity	0.7623	NPC95126
Intermediate Similarity	0.7619	NPC172219
Intermediate Similarity	0.7619	NPC304510
Intermediate Similarity	0.7619	NPC471926
Intermediate Similarity	0.7619	NPC477136
Intermediate Similarity	0.7619	NPC16030
Intermediate Similarity	0.7609	NPC477592
Intermediate Similarity	0.7609	NPC475957
Intermediate Similarity	0.7609	NPC471152
Intermediate Similarity	0.7594	NPC3009
Intermediate Similarity	0.7594	NPC48248
Intermediate Similarity	0.7591	NPC153088
Intermediate Similarity	0.7591	NPC103082
Intermediate Similarity	0.7589	NPC477209
Intermediate Similarity	0.7583	NPC70843
Intermediate Similarity	0.7581	NPC715
Intermediate Similarity	0.7578	NPC68339
Intermediate Similarity	0.7576	NPC471935
Intermediate Similarity	0.7576	NPC471929
Intermediate Similarity	0.7576	NPC471930
Intermediate Similarity	0.7574	NPC476282
Intermediate Similarity	0.7574	NPC111845
Intermediate Similarity	0.7574	NPC49742
Intermediate Similarity	0.7561	NPC266937
Intermediate Similarity	0.7561	NPC470770
Intermediate Similarity	0.7559	NPC469609
Intermediate Similarity	0.7559	NPC471671
Intermediate Similarity	0.7557	NPC471927
Intermediate Similarity	0.7556	NPC291001
Intermediate Similarity	0.7556	NPC239134
Intermediate Similarity	0.7554	NPC471974
Intermediate Similarity	0.7554	NPC477593
Intermediate Similarity	0.7554	NPC469681
Intermediate Similarity	0.7554	NPC469680
Intermediate Similarity	0.7541	NPC88141
Intermediate Similarity	0.754	NPC92
Intermediate Similarity	0.754	NPC141001
Intermediate Similarity	0.754	NPC469663
Intermediate Similarity	0.7538	NPC282577
Intermediate Similarity	0.7537	NPC131684
Intermediate Similarity	0.7537	NPC99731
Intermediate Similarity	0.7536	NPC7464
Intermediate Similarity	0.7521	NPC151477
Intermediate Similarity	0.752	NPC471534
Intermediate Similarity	0.7519	NPC476536
Intermediate Similarity	0.7518	NPC477275
Intermediate Similarity	0.7518	NPC293454
Intermediate Similarity	0.7518	NPC213122
Intermediate Similarity	0.75	NPC93071
Intermediate Similarity	0.75	NPC177962
Intermediate Similarity	0.75	NPC470649
Intermediate Similarity	0.75	NPC478107
Intermediate Similarity	0.75	NPC126002
Intermediate Similarity	0.75	NPC62867
Intermediate Similarity	0.75	NPC471186
Intermediate Similarity	0.75	NPC469644
Intermediate Similarity	0.7482	NPC98804
Intermediate Similarity	0.7482	NPC277559
Intermediate Similarity	0.7482	NPC49911
Intermediate Similarity	0.7482	NPC476393
Intermediate Similarity	0.7482	NPC36868
Intermediate Similarity	0.7481	NPC375356
Intermediate Similarity	0.7481	NPC273683
Intermediate Similarity	0.748	NPC222905
Intermediate Similarity	0.748	NPC325295
Intermediate Similarity	0.748	NPC76308
Intermediate Similarity	0.7464	NPC173569
Intermediate Similarity	0.7464	NPC95485
Intermediate Similarity	0.7464	NPC88065
Intermediate Similarity	0.7464	NPC472804
Intermediate Similarity	0.7464	NPC283088
Intermediate Similarity	0.7464	NPC477874
Intermediate Similarity	0.7464	NPC89504
Intermediate Similarity	0.7464	NPC279463

Drug Structure

NPD3026 OpenBabel08211702562D 25 28 0 0 1 0 0 0 0 0999 V2000 -6.3380 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 -2.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 -2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -0.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8064 -2.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2923 -1.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -0.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3477 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 -1.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 -0.9712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3756 -1.8135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3483 -1.8133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8068 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 -0.9715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3070 -0.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9722 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 1.4582 0.8419 0.0000 H 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 20 25 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 END $$$$

External Identifiers

TTD	DIB007359; DAP000818; DNC001150
DrugBank	DB04574
ChEMBL	CHEMBL494753
IUPHAR/BPS	4749
PharmaGKB	PA165958342
KEGG Drug
PubChem CID	5351489
ChEBI	17474
CAS Number	481-97-0

Drug Properties

Molecular Weight	350.12
ALogP	0.051
MLogP	2.78
XLogP	2.742
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	89.05
RO5 Violation	0