NPASS drugs

Drug Information

Drug ID:	NPD7082
Drug Name:	Ulipristal
Molecular Formula:	C28H35NO3
Canonical SMILES:	O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(O)C(=O)C)C)c1ccc(cc1)N(C)C
Standard InCHI:	InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1
Standard InCHIKey:	HKDLNTKNLJPAIY-WKWWZUSTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7082

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	145
0.1-0.2	885
0.2-0.3	2096
0.3-0.4	6943
0.4-0.5	16552
0.5-0.6	3849
0.6-0.7	401
0.7-0.8	19
0.8-0.85	0
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	0.777	NPC315051
Intermediate Similarity	0.7702	NPC473484
Intermediate Similarity	0.7419	NPC212799
Intermediate Similarity	0.7417	NPC472243
Intermediate Similarity	0.7397	NPC314431
Intermediate Similarity	0.7391	NPC315368
Intermediate Similarity	0.7305	NPC226143
Intermediate Similarity	0.7241	NPC470343
Intermediate Similarity	0.7241	NPC472244
Intermediate Similarity	0.7237	NPC153007
Intermediate Similarity	0.7208	NPC472241
Intermediate Similarity	0.7192	NPC119326
Intermediate Similarity	0.7115	NPC311330
Intermediate Similarity	0.7095	NPC150863
Intermediate Similarity	0.707	NPC472242
Intermediate Similarity	0.7047	NPC280807
Intermediate Similarity	0.7047	NPC472245
Intermediate Similarity	0.7025	NPC470579
Intermediate Similarity	0.7012	NPC36495
Remote Similarity	0.6982	NPC469671
Remote Similarity	0.6982	NPC126676
Remote Similarity	0.6954	NPC53044
Remote Similarity	0.6951	NPC104345
Remote Similarity	0.6897	NPC112373
Remote Similarity	0.6897	NPC161956
Remote Similarity	0.6897	NPC258531
Remote Similarity	0.6892	NPC79698
Remote Similarity	0.6867	NPC73644
Remote Similarity	0.6867	NPC225319
Remote Similarity	0.6849	NPC257490
Remote Similarity	0.6829	NPC114808
Remote Similarity	0.6828	NPC177684
Remote Similarity	0.6828	NPC291962
Remote Similarity	0.6826	NPC282339
Remote Similarity	0.6826	NPC99632
Remote Similarity	0.6824	NPC469915
Remote Similarity	0.6779	NPC474926
Remote Similarity	0.6776	NPC316746
Remote Similarity	0.6776	NPC314098
Remote Similarity	0.6768	NPC478076
Remote Similarity	0.6766	NPC248117
Remote Similarity	0.6728	NPC242000
Remote Similarity	0.6726	NPC293458
Remote Similarity	0.6711	NPC192533
Remote Similarity	0.6708	NPC478039
Remote Similarity	0.6708	NPC264589
Remote Similarity	0.6707	NPC193410
Remote Similarity	0.6689	NPC39818
Remote Similarity	0.6686	NPC313757
Remote Similarity	0.6667	NPC224970
Remote Similarity	0.6667	NPC167724
Remote Similarity	0.6667	NPC2672
Remote Similarity	0.6667	NPC201424
Remote Similarity	0.6667	NPC126458
Remote Similarity	0.6667	NPC223595
Remote Similarity	0.6667	NPC476441
Remote Similarity	0.6648	NPC471997
Remote Similarity	0.6648	NPC11149
Remote Similarity	0.6647	NPC61013
Remote Similarity	0.6647	NPC123241
Remote Similarity	0.6647	NPC472106
Remote Similarity	0.6646	NPC130251
Remote Similarity	0.6643	NPC57051
Remote Similarity	0.6627	NPC472117
Remote Similarity	0.6627	NPC472101
Remote Similarity	0.6627	NPC472120
Remote Similarity	0.6627	NPC469741
Remote Similarity	0.6623	NPC473962
Remote Similarity	0.6619	NPC244933
Remote Similarity	0.6619	NPC85560
Remote Similarity	0.6607	NPC471122
Remote Similarity	0.6604	NPC301760
Remote Similarity	0.6592	NPC52262
Remote Similarity	0.6591	NPC218594
Remote Similarity	0.6591	NPC99043
Remote Similarity	0.6584	NPC314186
Remote Similarity	0.6571	NPC203202
Remote Similarity	0.6571	NPC264482
Remote Similarity	0.6568	NPC472102
Remote Similarity	0.6568	NPC309531
Remote Similarity	0.6558	NPC183722
Remote Similarity	0.6556	NPC99428
Remote Similarity	0.6552	NPC251212
Remote Similarity	0.6552	NPC96901
Remote Similarity	0.6552	NPC307640
Remote Similarity	0.6552	NPC214626
Remote Similarity	0.6552	NPC473573
Remote Similarity	0.6552	NPC139085
Remote Similarity	0.6548	NPC113946
Remote Similarity	0.6545	NPC475763
Remote Similarity	0.6545	NPC154602
Remote Similarity	0.6545	NPC66936
Remote Similarity	0.6541	NPC243162
Remote Similarity	0.6536	NPC116057
Remote Similarity	0.6536	NPC97584
Remote Similarity	0.6532	NPC472118
Remote Similarity	0.6531	NPC472697
Remote Similarity	0.6531	NPC472698
Remote Similarity	0.6529	NPC476231
Remote Similarity	0.6529	NPC35510
Remote Similarity	0.6529	NPC253667
Remote Similarity	0.6522	NPC308197
Remote Similarity	0.6522	NPC478040
Remote Similarity	0.6512	NPC472114
Remote Similarity	0.6512	NPC278887
Remote Similarity	0.6512	NPC472115
Remote Similarity	0.651	NPC103292
Remote Similarity	0.6508	NPC475223
Remote Similarity	0.6506	NPC285381
Remote Similarity	0.6496	NPC264728
Remote Similarity	0.6489	NPC475489
Remote Similarity	0.6488	NPC29285
Remote Similarity	0.6486	NPC221687
Remote Similarity	0.6486	NPC21483
Remote Similarity	0.6486	NPC198205
Remote Similarity	0.6485	NPC144691
Remote Similarity	0.6478	NPC469560
Remote Similarity	0.6474	NPC246983
Remote Similarity	0.6474	NPC475248
Remote Similarity	0.6474	NPC63047
Remote Similarity	0.6474	NPC475448
Remote Similarity	0.6471	NPC470648
Remote Similarity	0.6467	NPC47190
Remote Similarity	0.6458	NPC470253
Remote Similarity	0.6457	NPC477976
Remote Similarity	0.6457	NPC476425
Remote Similarity	0.6456	NPC471123
Remote Similarity	0.6453	NPC471124
Remote Similarity	0.6452	NPC97100
Remote Similarity	0.6452	NPC473375
Remote Similarity	0.6443	NPC179605
Remote Similarity	0.6443	NPC279385
Remote Similarity	0.644	NPC477043
Remote Similarity	0.6438	NPC9274
Remote Similarity	0.6436	NPC317727
Remote Similarity	0.6433	NPC476750
Remote Similarity	0.6429	NPC472413
Remote Similarity	0.6429	NPC474695
Remote Similarity	0.6429	NPC472678
Remote Similarity	0.6429	NPC473297
Remote Similarity	0.6425	NPC476428
Remote Similarity	0.6424	NPC472415
Remote Similarity	0.642	NPC469726
Remote Similarity	0.642	NPC469537
Remote Similarity	0.642	NPC329338
Remote Similarity	0.6417	NPC198390
Remote Similarity	0.6416	NPC279527
Remote Similarity	0.6416	NPC214960
Remote Similarity	0.6405	NPC470649
Remote Similarity	0.6405	NPC478107
Remote Similarity	0.6402	NPC473541
Remote Similarity	0.64	NPC355
Remote Similarity	0.64	NPC318183
Remote Similarity	0.6398	NPC22082
Remote Similarity	0.6398	NPC186284
Remote Similarity	0.6392	NPC284102
Remote Similarity	0.6389	NPC218855
Remote Similarity	0.6384	NPC471743
Remote Similarity	0.6383	NPC100767
Remote Similarity	0.6383	NPC311054
Remote Similarity	0.6383	NPC477044
Remote Similarity	0.6383	NPC112752
Remote Similarity	0.6383	NPC477041
Remote Similarity	0.6374	NPC474058
Remote Similarity	0.637	NPC472164
Remote Similarity	0.637	NPC246904
Remote Similarity	0.6369	NPC200743
Remote Similarity	0.6369	NPC286994
Remote Similarity	0.6364	NPC94602
Remote Similarity	0.6359	NPC105055
Remote Similarity	0.6359	NPC22689
Remote Similarity	0.6358	NPC52059
Remote Similarity	0.6358	NPC470069
Remote Similarity	0.6358	NPC471516
Remote Similarity	0.6358	NPC268534
Remote Similarity	0.6353	NPC222029
Remote Similarity	0.635	NPC120393
Remote Similarity	0.6349	NPC107828
Remote Similarity	0.6349	NPC90358
Remote Similarity	0.6348	NPC260075
Remote Similarity	0.6348	NPC186669
Remote Similarity	0.6345	NPC143768
Remote Similarity	0.6337	NPC472121
Remote Similarity	0.6335	NPC123019
Remote Similarity	0.6329	NPC253476
Remote Similarity	0.6328	NPC475097
Remote Similarity	0.6323	NPC40488
Remote Similarity	0.6319	NPC473922
Remote Similarity	0.6319	NPC49184
Remote Similarity	0.6313	NPC6974
Remote Similarity	0.6312	NPC287358
Remote Similarity	0.6301	NPC130591
Remote Similarity	0.6301	NPC294458
Remote Similarity	0.6301	NPC234637
Remote Similarity	0.6298	NPC470317
Remote Similarity	0.6296	NPC316202
Remote Similarity	0.6294	NPC477157
Remote Similarity	0.6294	NPC477156
Remote Similarity	0.6292	NPC475427
Remote Similarity	0.6287	NPC318086

Drug Structure

NPD7082 OpenBabel08211711362D 33 37 0 0 1 0 0 0 0 0999 V2000 0.9307 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8190 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8190 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -3.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 -1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -3.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 -1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -1.9585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5450 -0.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8483 -1.4687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5449 -1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -0.4898 0.0000 C 0 0 2 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 6.3295 -0.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 -3.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 0.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 0.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 27 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 18 2 0 0 0 0 6 9 2 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 27 1 0 0 0 0 17 30 2 0 0 0 0 19 22 1 0 0 0 0 20 29 1 0 0 0 0 21 31 2 0 0 0 0 22 26 2 0 0 0 0 23 11 1 1 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 18 1 6 0 0 0 24 26 1 0 0 0 0 25 27 1 6 0 0 0 27 28 1 1 0 0 0 28 17 1 6 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001554
DrugBank	DB08867
ChEMBL	CHEMBL2103846
IUPHAR/BPS
PharmaGKB
KEGG Drug	D09567
PubChem CID	13559281
ChEBI	71025
CAS Number	159811-51-5

Drug Properties

Molecular Weight	433.26
ALogP	0.5173
MLogP	4.1
XLogP	3.692
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	57.61
RO5 Violation	0