NPASS drugs

Drug Information

Drug ID:	NPD3094
Drug Name:	estetrol (oral, contraception/hormone deficiency/osteoporosis/cardiovascular disease/autoimmune disease/breast cancer/prostate cancer), Pantarhei
Molecular Formula:	C18H24O4
Canonical SMILES:	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)[C@H]([C@@H]2O)O)C
Standard InCHI:	InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
Standard InCHIKey:	AJIPIJNNOJSSQC-NYLIRDPKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3094

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	233
0.1-0.2	986
0.2-0.3	1933
0.3-0.4	4300
0.4-0.5	7834
0.5-0.6	7854
0.6-0.7	6319
0.7-0.8	1360
0.8-0.85	43
0.85-0.9	21
0.9-0.95	5
0.95-1	2

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	0.9661	NPC77569
High Similarity	0.9661	NPC142198
High Similarity	0.9322	NPC48342
High Similarity	0.9322	NPC164649
High Similarity	0.925	NPC328504
High Similarity	0.9174	NPC475166
High Similarity	0.9098	NPC321402
High Similarity	0.8852	NPC68339
High Similarity	0.8729	NPC322753
High Similarity	0.8689	NPC469609
High Similarity	0.8678	NPC474358
High Similarity	0.8678	NPC154511
High Similarity	0.8678	NPC137496
High Similarity	0.8678	NPC247858
High Similarity	0.8678	NPC308828
High Similarity	0.8678	NPC257540
High Similarity	0.8678	NPC474387
High Similarity	0.8618	NPC469644
High Similarity	0.8595	NPC147179
High Similarity	0.8548	NPC99734
High Similarity	0.8537	NPC471671
High Similarity	0.8525	NPC219112
High Similarity	0.8525	NPC477137
High Similarity	0.8525	NPC469663
High Similarity	0.8525	NPC38893
High Similarity	0.8525	NPC92
High Similarity	0.8525	NPC308311
High Similarity	0.8512	NPC268160
Intermediate Similarity	0.8492	NPC471794
Intermediate Similarity	0.8455	NPC172219
Intermediate Similarity	0.8455	NPC304510
Intermediate Similarity	0.8455	NPC477136
Intermediate Similarity	0.845	NPC262936
Intermediate Similarity	0.845	NPC30491
Intermediate Similarity	0.8443	NPC35797
Intermediate Similarity	0.8443	NPC192948
Intermediate Similarity	0.8409	NPC321502
Intermediate Similarity	0.8319	NPC11554
Intermediate Similarity	0.8254	NPC260832
Intermediate Similarity	0.8254	NPC190501
Intermediate Similarity	0.8254	NPC135467
Intermediate Similarity	0.8254	NPC318552
Intermediate Similarity	0.824	NPC154030
Intermediate Similarity	0.8231	NPC269598
Intermediate Similarity	0.8197	NPC228425
Intermediate Similarity	0.8182	NPC141782
Intermediate Similarity	0.8175	NPC151197
Intermediate Similarity	0.8168	NPC476536
Intermediate Similarity	0.8168	NPC471077
Intermediate Similarity	0.816	NPC16030
Intermediate Similarity	0.8145	NPC469719
Intermediate Similarity	0.8145	NPC474486
Intermediate Similarity	0.8115	NPC77772
Intermediate Similarity	0.8115	NPC260323
Intermediate Similarity	0.8115	NPC176279
Intermediate Similarity	0.808	NPC472862
Intermediate Similarity	0.808	NPC141001
Intermediate Similarity	0.8077	NPC15127
Intermediate Similarity	0.8065	NPC471534
Intermediate Similarity	0.8065	NPC120280
Intermediate Similarity	0.8065	NPC195922
Intermediate Similarity	0.8065	NPC473137
Intermediate Similarity	0.8065	NPC12656
Intermediate Similarity	0.806	NPC312341
Intermediate Similarity	0.8049	NPC250323
Intermediate Similarity	0.8033	NPC132720
Intermediate Similarity	0.8033	NPC13482
Intermediate Similarity	0.8031	NPC323074
Intermediate Similarity	0.8016	NPC320864
Intermediate Similarity	0.8015	NPC87985
Intermediate Similarity	0.8	NPC471187
Intermediate Similarity	0.7986	NPC164743
Intermediate Similarity	0.7984	NPC471485
Intermediate Similarity	0.7983	NPC323810
Intermediate Similarity	0.797	NPC277458
Intermediate Similarity	0.797	NPC307050
Intermediate Similarity	0.7969	NPC477037
Intermediate Similarity	0.7969	NPC318581
Intermediate Similarity	0.7969	NPC325544
Intermediate Similarity	0.7969	NPC223451
Intermediate Similarity	0.7967	NPC95716
Intermediate Similarity	0.7967	NPC308689
Intermediate Similarity	0.7967	NPC266937
Intermediate Similarity	0.7967	NPC470770
Intermediate Similarity	0.7967	NPC187583
Intermediate Similarity	0.7967	NPC179002
Intermediate Similarity	0.7967	NPC257430
Intermediate Similarity	0.7939	NPC181334
Intermediate Similarity	0.7937	NPC471668
Intermediate Similarity	0.7914	NPC116742
Intermediate Similarity	0.7914	NPC139243
Intermediate Similarity	0.7903	NPC46940
Intermediate Similarity	0.7903	NPC62867
Intermediate Similarity	0.7903	NPC177962
Intermediate Similarity	0.7899	NPC476699
Intermediate Similarity	0.7891	NPC473974
Intermediate Similarity	0.7891	NPC79933
Intermediate Similarity	0.7891	NPC258366
Intermediate Similarity	0.7891	NPC42657
Intermediate Similarity	0.7891	NPC31296
Intermediate Similarity	0.7887	NPC477207
Intermediate Similarity	0.7886	NPC79793
Intermediate Similarity	0.7886	NPC174096
Intermediate Similarity	0.7886	NPC226401
Intermediate Similarity	0.7886	NPC44732
Intermediate Similarity	0.7886	NPC147634
Intermediate Similarity	0.7886	NPC120982
Intermediate Similarity	0.7883	NPC311256
Intermediate Similarity	0.7883	NPC471942
Intermediate Similarity	0.7879	NPC4286
Intermediate Similarity	0.7879	NPC124030
Intermediate Similarity	0.7879	NPC76119
Intermediate Similarity	0.7874	NPC476266
Intermediate Similarity	0.7869	NPC472982
Intermediate Similarity	0.7869	NPC149455
Intermediate Similarity	0.7869	NPC64642
Intermediate Similarity	0.7868	NPC59239
Intermediate Similarity	0.7868	NPC85595
Intermediate Similarity	0.7863	NPC198014
Intermediate Similarity	0.7863	NPC473451
Intermediate Similarity	0.7857	NPC470617
Intermediate Similarity	0.7857	NPC470616
Intermediate Similarity	0.7852	NPC10945
Intermediate Similarity	0.7846	NPC253627
Intermediate Similarity	0.784	NPC715
Intermediate Similarity	0.782	NPC145659
Intermediate Similarity	0.782	NPC325294
Intermediate Similarity	0.782	NPC321822
Intermediate Similarity	0.782	NPC9292
Intermediate Similarity	0.7817	NPC235557
Intermediate Similarity	0.7817	NPC310621
Intermediate Similarity	0.7815	NPC7686
Intermediate Similarity	0.7815	NPC40258
Intermediate Similarity	0.7815	NPC91461
Intermediate Similarity	0.7815	NPC471578
Intermediate Similarity	0.7815	NPC101025
Intermediate Similarity	0.7812	NPC206
Intermediate Similarity	0.7805	NPC55617
Intermediate Similarity	0.7805	NPC62258
Intermediate Similarity	0.7805	NPC228343
Intermediate Similarity	0.7805	NPC254833
Intermediate Similarity	0.7803	NPC474532
Intermediate Similarity	0.7795	NPC33900
Intermediate Similarity	0.7794	NPC238168
Intermediate Similarity	0.7794	NPC78575
Intermediate Similarity	0.7794	NPC237424
Intermediate Similarity	0.7787	NPC151477
Intermediate Similarity	0.7787	NPC320439
Intermediate Similarity	0.7787	NPC472979
Intermediate Similarity	0.7787	NPC27252
Intermediate Similarity	0.7786	NPC120172
Intermediate Similarity	0.7786	NPC11250
Intermediate Similarity	0.7786	NPC71094
Intermediate Similarity	0.7786	NPC152946
Intermediate Similarity	0.7786	NPC478058
Intermediate Similarity	0.7778	NPC288290
Intermediate Similarity	0.777	NPC68292
Intermediate Similarity	0.777	NPC470733
Intermediate Similarity	0.7769	NPC243601
Intermediate Similarity	0.7769	NPC21216
Intermediate Similarity	0.7762	NPC26045
Intermediate Similarity	0.776	NPC302371
Intermediate Similarity	0.776	NPC473521
Intermediate Similarity	0.7754	NPC11266
Intermediate Similarity	0.7752	NPC126002
Intermediate Similarity	0.7752	NPC93071
Intermediate Similarity	0.7746	NPC35212
Intermediate Similarity	0.7744	NPC228771
Intermediate Similarity	0.7744	NPC266705
Intermediate Similarity	0.7744	NPC29008
Intermediate Similarity	0.7734	NPC299180
Intermediate Similarity	0.7731	NPC294741
Intermediate Similarity	0.7731	NPC211885
Intermediate Similarity	0.7731	NPC213730
Intermediate Similarity	0.773	NPC221134
Intermediate Similarity	0.7727	NPC53567
Intermediate Similarity	0.7724	NPC262365
Intermediate Similarity	0.7721	NPC99795
Intermediate Similarity	0.7721	NPC472793
Intermediate Similarity	0.7721	NPC196193
Intermediate Similarity	0.7721	NPC470727
Intermediate Similarity	0.7717	NPC246760
Intermediate Similarity	0.7717	NPC84999
Intermediate Similarity	0.7712	NPC474073
Intermediate Similarity	0.7705	NPC477814
Intermediate Similarity	0.7704	NPC148366
Intermediate Similarity	0.7704	NPC311293
Intermediate Similarity	0.7698	NPC317869
Intermediate Similarity	0.7692	NPC475245
Intermediate Similarity	0.7692	NPC252133
Intermediate Similarity	0.7692	NPC472071
Intermediate Similarity	0.7687	NPC470724
Intermediate Similarity	0.7687	NPC100414
Intermediate Similarity	0.7687	NPC43000
Intermediate Similarity	0.7686	NPC327811
Intermediate Similarity	0.7686	NPC254965
Intermediate Similarity	0.7686	NPC475225
Intermediate Similarity	0.7681	NPC227719
Intermediate Similarity	0.7681	NPC474453
Intermediate Similarity	0.768	NPC151537

Drug Structure

NPD3094 OpenBabel08211702562D 26 29 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -2.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -2.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 -2.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -2.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -2.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -0.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8445 -1.4610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6866 -0.9745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6869 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8442 0.4870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0635 -2.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -1.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 -2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -2.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 0.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 1.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 6 0 0 0 12 13 1 0 0 0 0 13 4 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 6 0 0 0 15 16 1 0 0 0 0 15 20 1 1 0 0 0 16 17 1 0 0 0 0 16 21 1 1 0 0 0 17 18 1 6 0 0 0 17 22 1 0 0 0 0 18 1 1 6 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005743
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	304.17
ALogP	-1.4589
MLogP	3
XLogP	3.233
HDA	3
HBD	4
Rotatable Bonds	5
TPSA	80.92
RO5 Violation	0