NPASS drugs

Drug Information

Drug ID:	NPD7742
Drug Name:	Fulvestrant
Molecular Formula:	C32H47F5O3S
Canonical SMILES:	O=S(CCCC(C(F)(F)F)(F)F)CCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O
Standard InCHI:	InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
Standard InCHIKey:	VWUXBMIQPBEWFH-WCCTWKNTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7742

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	247
0.1-0.2	1372
0.2-0.3	2339
0.3-0.4	6948
0.4-0.5	8861
0.5-0.6	9162
0.6-0.7	1818
0.7-0.8	130
0.8-0.85	11
0.85-0.9	2
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
High Similarity	0.8527	NPC164649
High Similarity	0.8527	NPC48342
Intermediate Similarity	0.8333	NPC328504
Intermediate Similarity	0.8271	NPC142198
Intermediate Similarity	0.8271	NPC77569
Intermediate Similarity	0.812	NPC68339
Intermediate Similarity	0.8092	NPC474387
Intermediate Similarity	0.8092	NPC137496
Intermediate Similarity	0.8092	NPC257540
Intermediate Similarity	0.8092	NPC247858
Intermediate Similarity	0.8092	NPC474358
Intermediate Similarity	0.8092	NPC154511
Intermediate Similarity	0.8074	NPC321402
Intermediate Similarity	0.7984	NPC322753
Intermediate Similarity	0.7879	NPC147179
Intermediate Similarity	0.7868	NPC475166
Intermediate Similarity	0.7852	NPC99734
Intermediate Similarity	0.782	NPC219112
Intermediate Similarity	0.782	NPC477137
Intermediate Similarity	0.782	NPC308828
Intermediate Similarity	0.782	NPC38893
Intermediate Similarity	0.782	NPC308311
Intermediate Similarity	0.7803	NPC268160
Intermediate Similarity	0.7786	NPC30491
Intermediate Similarity	0.7786	NPC262936
Intermediate Similarity	0.7761	NPC477136
Intermediate Similarity	0.7744	NPC192948
Intermediate Similarity	0.7744	NPC35797
Intermediate Similarity	0.7714	NPC269598
Intermediate Similarity	0.7704	NPC469609
Intermediate Similarity	0.7704	NPC471671
Intermediate Similarity	0.7687	NPC92
Intermediate Similarity	0.7687	NPC469663
Intermediate Similarity	0.7652	NPC228425
Intermediate Similarity	0.7647	NPC469644
Intermediate Similarity	0.763	NPC172219
Intermediate Similarity	0.763	NPC304510
Intermediate Similarity	0.7615	NPC11554
Intermediate Similarity	0.7591	NPC190501
Intermediate Similarity	0.7591	NPC135467
Intermediate Similarity	0.7591	NPC260832
Intermediate Similarity	0.7591	NPC318552
Intermediate Similarity	0.7517	NPC321502
Intermediate Similarity	0.75	NPC141782
Intermediate Similarity	0.7481	NPC469719
Intermediate Similarity	0.7445	NPC154030
Intermediate Similarity	0.7444	NPC176279
Intermediate Similarity	0.7444	NPC260323
Intermediate Similarity	0.7429	NPC471794
Intermediate Similarity	0.7426	NPC471668
Intermediate Similarity	0.7407	NPC195922
Intermediate Similarity	0.7391	NPC126002
Intermediate Similarity	0.7391	NPC323074
Intermediate Similarity	0.7391	NPC31296
Intermediate Similarity	0.7391	NPC93071
Intermediate Similarity	0.7391	NPC473974
Intermediate Similarity	0.7391	NPC258366
Intermediate Similarity	0.7391	NPC79933
Intermediate Similarity	0.7388	NPC250323
Intermediate Similarity	0.7368	NPC13482
Intermediate Similarity	0.7338	NPC318581
Intermediate Similarity	0.7338	NPC325544
Intermediate Similarity	0.7338	NPC477037
Intermediate Similarity	0.7324	NPC181334
Intermediate Similarity	0.7313	NPC77772
Intermediate Similarity	0.7313	NPC95716
Intermediate Similarity	0.731	NPC288290
Intermediate Similarity	0.7305	NPC478058
Intermediate Similarity	0.7299	NPC141001
Intermediate Similarity	0.7297	NPC11266
Intermediate Similarity	0.7292	NPC471077
Intermediate Similarity	0.7279	NPC85595
Intermediate Similarity	0.7273	NPC87985
Intermediate Similarity	0.7266	NPC151197
Intermediate Similarity	0.7266	NPC42657
Intermediate Similarity	0.7259	NPC177962
Intermediate Similarity	0.7259	NPC62867
Intermediate Similarity	0.7259	NPC46940
Intermediate Similarity	0.7254	NPC471187
Intermediate Similarity	0.7254	NPC198014
Intermediate Similarity	0.7246	NPC16030
Intermediate Similarity	0.7239	NPC132720
Intermediate Similarity	0.7234	NPC253627
Intermediate Similarity	0.7206	NPC715
Intermediate Similarity	0.7203	NPC15127
Intermediate Similarity	0.7185	NPC266937
Intermediate Similarity	0.7185	NPC470770
Intermediate Similarity	0.7183	NPC297057
Intermediate Similarity	0.7183	NPC11250
Intermediate Similarity	0.7183	NPC152946
Intermediate Similarity	0.7183	NPC71094
Intermediate Similarity	0.7174	NPC33900
Intermediate Similarity	0.7174	NPC472862
Intermediate Similarity	0.7172	NPC476536
Intermediate Similarity	0.7171	NPC221134
Intermediate Similarity	0.7163	NPC21216
Intermediate Similarity	0.7153	NPC76119
Intermediate Similarity	0.7153	NPC124030
Intermediate Similarity	0.7153	NPC4286
Intermediate Similarity	0.7153	NPC471534
Intermediate Similarity	0.7143	NPC27252
Intermediate Similarity	0.7143	NPC477209
Intermediate Similarity	0.7143	NPC151477
Intermediate Similarity	0.7143	NPC472979
Intermediate Similarity	0.7121	NPC243601
Intermediate Similarity	0.7103	NPC321822
Intermediate Similarity	0.7103	NPC325294
Intermediate Similarity	0.7101	NPC474486
Intermediate Similarity	0.7097	NPC477207
Intermediate Similarity	0.709	NPC149455
Intermediate Similarity	0.709	NPC472982
Intermediate Similarity	0.709	NPC64642
Intermediate Similarity	0.7083	NPC265413
Intermediate Similarity	0.7083	NPC10154
Intermediate Similarity	0.7078	NPC35212
Intermediate Similarity	0.7077	NPC294741
Intermediate Similarity	0.7077	NPC211885
Intermediate Similarity	0.7075	NPC86257
Intermediate Similarity	0.7071	NPC206
Intermediate Similarity	0.7055	NPC108164
Intermediate Similarity	0.7045	NPC323810
Intermediate Similarity	0.7045	NPC327811
Intermediate Similarity	0.7045	NPC254965
Intermediate Similarity	0.7045	NPC56168
Intermediate Similarity	0.7042	NPC259703
Intermediate Similarity	0.7042	NPC32322
Intermediate Similarity	0.7037	NPC58865
Intermediate Similarity	0.7034	NPC137750
Intermediate Similarity	0.7032	NPC252133
Intermediate Similarity	0.7032	NPC310621
Intermediate Similarity	0.7015	NPC320439
Intermediate Similarity	0.7015	NPC472980
Intermediate Similarity	0.7013	NPC473612
Intermediate Similarity	0.7	NPC132078
Intermediate Similarity	0.7	NPC475627
Intermediate Similarity	0.7	NPC18982
Intermediate Similarity	0.7	NPC475346
Intermediate Similarity	0.7	NPC51333
Intermediate Similarity	0.7	NPC78119
Intermediate Similarity	0.7	NPC475457
Intermediate Similarity	0.7	NPC275104
Intermediate Similarity	0.7	NPC92730
Intermediate Similarity	0.7	NPC216468
Remote Similarity	0.6993	NPC139243
Remote Similarity	0.6993	NPC249340
Remote Similarity	0.6993	NPC248287
Remote Similarity	0.6993	NPC162935
Remote Similarity	0.6993	NPC234548
Remote Similarity	0.6993	NPC116742
Remote Similarity	0.6992	NPC117115
Remote Similarity	0.6986	NPC100414
Remote Similarity	0.6986	NPC43000
Remote Similarity	0.6986	NPC71610
Remote Similarity	0.6985	NPC296683
Remote Similarity	0.698	NPC312341
Remote Similarity	0.698	NPC476847
Remote Similarity	0.6977	NPC202986
Remote Similarity	0.6974	NPC476699
Remote Similarity	0.6972	NPC103916
Remote Similarity	0.697	NPC19856
Remote Similarity	0.6966	NPC474532
Remote Similarity	0.6963	NPC64586
Remote Similarity	0.6963	NPC262365
Remote Similarity	0.6948	NPC470617
Remote Similarity	0.6948	NPC164743
Remote Similarity	0.6948	NPC470616
Remote Similarity	0.6947	NPC213730
Remote Similarity	0.6944	NPC176208
Remote Similarity	0.6944	NPC121168
Remote Similarity	0.694	NPC271274
Remote Similarity	0.694	NPC21594
Remote Similarity	0.694	NPC310456
Remote Similarity	0.6939	NPC186889
Remote Similarity	0.6934	NPC151537
Remote Similarity	0.6923	NPC241001
Remote Similarity	0.6923	NPC474073
Remote Similarity	0.6923	NPC225464
Remote Similarity	0.6923	NPC235557
Remote Similarity	0.6917	NPC475225
Remote Similarity	0.6913	NPC472793
Remote Similarity	0.6913	NPC196193
Remote Similarity	0.6912	NPC55617
Remote Similarity	0.6912	NPC62258
Remote Similarity	0.6912	NPC314187
Remote Similarity	0.6908	NPC472804
Remote Similarity	0.6906	NPC120280
Remote Similarity	0.6894	NPC7686
Remote Similarity	0.6894	NPC91461
Remote Similarity	0.6894	NPC101025
Remote Similarity	0.6894	NPC471578
Remote Similarity	0.6894	NPC252105
Remote Similarity	0.6894	NPC40258
Remote Similarity	0.6892	NPC307050
Remote Similarity	0.6892	NPC277458
Remote Similarity	0.6887	NPC227719
Remote Similarity	0.6887	NPC78307
Remote Similarity	0.6884	NPC473521
Remote Similarity	0.6884	NPC302371
Remote Similarity	0.6883	NPC182249
Remote Similarity	0.6879	NPC299180

Drug Structure

NPD7742 OpenBabel08211712032D 43 46 0 0 1 0 0 0 0 0999 V2000 1.3495 -6.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 6.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -3.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -4.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -4.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -5.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 6.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -5.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 3.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 5.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -2.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -2.8478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5409 -2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 -3.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -4.3478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9428 -4.3478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0083 -5.6568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8088 -3.8478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9428 -5.3478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2534 7.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1194 8.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 8.5182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2534 7.6522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6194 9.0182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 9.0182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 7.6522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 -2.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 5.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 4.6522 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1389 -1.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 16 31 1 0 0 0 0 17 30 1 0 0 0 0 18 41 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 10 1 6 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 26 15 1 1 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 28 30 1 6 0 0 0 28 39 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 41 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000758; DAP000319
DrugBank
ChEMBL
IUPHAR/BPS	1015
PharmaGKB
KEGG Drug
PubChem CID	24795111; 104741
ChEBI
CAS Number

Drug Properties

Molecular Weight	606.32
ALogP	-1.7457
MLogP	3.99
XLogP	10.614
HDA	2
HBD	2
Rotatable Bonds	23
TPSA	76.74
RO5 Violation	2