NPASS drugs

Drug Information

Drug ID:	NPD7478
Drug Name:	Ulipristal Acetate
Molecular Formula:	C30H37NO4
Canonical SMILES:	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21)C(=O)C
Standard InCHI:	InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1
Standard InCHIKey:	OOLLAFOLCSJHRE-ZHAKMVSLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7478

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	166
0.1-0.2	937
0.2-0.3	1962
0.3-0.4	6529
0.4-0.5	17298
0.5-0.6	3611
0.6-0.7	375
0.7-0.8	12
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	0.7305	NPC473484
Intermediate Similarity	0.7226	NPC315051
Intermediate Similarity	0.7212	NPC225319
Intermediate Similarity	0.7162	NPC472244
Intermediate Similarity	0.7162	NPC470343
Intermediate Similarity	0.7103	NPC226143
Intermediate Similarity	0.7066	NPC282339
Intermediate Similarity	0.7066	NPC99632
Intermediate Similarity	0.7012	NPC478076
Intermediate Similarity	0.7006	NPC201424
Intermediate Similarity	0.7006	NPC73644
Intermediate Similarity	0.7006	NPC248117
Remote Similarity	0.6964	NPC293458
Remote Similarity	0.6946	NPC193410
Remote Similarity	0.6914	NPC212799
Remote Similarity	0.6905	NPC315368
Remote Similarity	0.6901	NPC223595
Remote Similarity	0.6901	NPC224970
Remote Similarity	0.6901	NPC167724
Remote Similarity	0.6899	NPC472243
Remote Similarity	0.6886	NPC61013
Remote Similarity	0.6886	NPC123241
Remote Similarity	0.6879	NPC476425
Remote Similarity	0.6867	NPC473297
Remote Similarity	0.6863	NPC314431
Remote Similarity	0.6852	NPC473541
Remote Similarity	0.6845	NPC36495
Remote Similarity	0.68	NPC203202
Remote Similarity	0.68	NPC264482
Remote Similarity	0.678	NPC11149
Remote Similarity	0.6774	NPC53044
Remote Similarity	0.6768	NPC242000
Remote Similarity	0.6761	NPC186669
Remote Similarity	0.6743	NPC329338
Remote Similarity	0.6743	NPC469726
Remote Similarity	0.673	NPC153007
Remote Similarity	0.6711	NPC79698
Remote Similarity	0.6711	NPC161956
Remote Similarity	0.6711	NPC112373
Remote Similarity	0.6711	NPC258531
Remote Similarity	0.6708	NPC475128
Remote Similarity	0.6708	NPC472241
Remote Similarity	0.6688	NPC150863
Remote Similarity	0.6687	NPC472242
Remote Similarity	0.6686	NPC307640
Remote Similarity	0.6667	NPC119326
Remote Similarity	0.6667	NPC257490
Remote Similarity	0.6667	NPC476326
Remote Similarity	0.6646	NPC478039
Remote Similarity	0.6645	NPC280807
Remote Similarity	0.6645	NPC472245
Remote Similarity	0.6644	NPC177684
Remote Similarity	0.6644	NPC291962
Remote Similarity	0.6632	NPC475223
Remote Similarity	0.663	NPC322621
Remote Similarity	0.663	NPC52262
Remote Similarity	0.6629	NPC321211
Remote Similarity	0.6629	NPC6974
Remote Similarity	0.6626	NPC311330
Remote Similarity	0.6614	NPC475489
Remote Similarity	0.6613	NPC198205
Remote Similarity	0.6613	NPC21483
Remote Similarity	0.661	NPC476441
Remote Similarity	0.6603	NPC314098
Remote Similarity	0.6597	NPC246983
Remote Similarity	0.6597	NPC475448
Remote Similarity	0.6591	NPC214626
Remote Similarity	0.6591	NPC285622
Remote Similarity	0.6591	NPC139085
Remote Similarity	0.6591	NPC96901
Remote Similarity	0.6591	NPC251212
Remote Similarity	0.6588	NPC113946
Remote Similarity	0.6585	NPC260194
Remote Similarity	0.6575	NPC97584
Remote Similarity	0.6571	NPC469915
Remote Similarity	0.657	NPC476750
Remote Similarity	0.6568	NPC114808
Remote Similarity	0.6564	NPC308197
Remote Similarity	0.6559	NPC103230
Remote Similarity	0.6557	NPC14994
Remote Similarity	0.6545	NPC470579
Remote Similarity	0.6543	NPC198390
Remote Similarity	0.6541	NPC25401
Remote Similarity	0.6536	NPC99043
Remote Similarity	0.6536	NPC192533
Remote Similarity	0.6536	NPC218594
Remote Similarity	0.6534	NPC469671
Remote Similarity	0.6534	NPC126676
Remote Similarity	0.6532	NPC313757
Remote Similarity	0.6529	NPC29285
Remote Similarity	0.6524	NPC314186
Remote Similarity	0.6524	NPC221687
Remote Similarity	0.6519	NPC159963
Remote Similarity	0.6516	NPC48992
Remote Similarity	0.6513	NPC284102
Remote Similarity	0.6508	NPC112752
Remote Similarity	0.6508	NPC311054
Remote Similarity	0.6506	NPC94602
Remote Similarity	0.6497	NPC126458
Remote Similarity	0.6491	NPC104345
Remote Similarity	0.6489	NPC97100
Remote Similarity	0.6489	NPC473375
Remote Similarity	0.6488	NPC243756
Remote Similarity	0.6481	NPC130251
Remote Similarity	0.6474	NPC90358
Remote Similarity	0.6474	NPC469741
Remote Similarity	0.6474	NPC253667
Remote Similarity	0.6474	NPC35510
Remote Similarity	0.6474	NPC107828
Remote Similarity	0.6464	NPC476428
Remote Similarity	0.6463	NPC57051
Remote Similarity	0.6457	NPC472115
Remote Similarity	0.6457	NPC472114
Remote Similarity	0.6457	NPC278887
Remote Similarity	0.6456	NPC473962
Remote Similarity	0.645	NPC122106
Remote Similarity	0.6448	NPC472209
Remote Similarity	0.6448	NPC49184
Remote Similarity	0.6442	NPC301760
Remote Similarity	0.6434	NPC85560
Remote Similarity	0.6434	NPC244933
Remote Similarity	0.6433	NPC36836
Remote Similarity	0.6433	NPC63370
Remote Similarity	0.6425	NPC475427
Remote Similarity	0.6424	NPC282578
Remote Similarity	0.6419	NPC472164
Remote Similarity	0.6416	NPC474058
Remote Similarity	0.6406	NPC136573
Remote Similarity	0.6406	NPC176371
Remote Similarity	0.6405	NPC39818
Remote Similarity	0.6404	NPC477976
Remote Similarity	0.64	NPC52059
Remote Similarity	0.64	NPC472106
Remote Similarity	0.64	NPC470069
Remote Similarity	0.6398	NPC473298
Remote Similarity	0.6395	NPC469547
Remote Similarity	0.6391	NPC66936
Remote Similarity	0.6391	NPC154602
Remote Similarity	0.6389	NPC260075
Remote Similarity	0.6386	NPC328824
Remote Similarity	0.6378	NPC181928
Remote Similarity	0.6378	NPC21425
Remote Similarity	0.6376	NPC473573
Remote Similarity	0.6376	NPC9274
Remote Similarity	0.6374	NPC161827
Remote Similarity	0.6364	NPC214960
Remote Similarity	0.6364	NPC279527
Remote Similarity	0.6364	NPC473922
Remote Similarity	0.6358	NPC287358
Remote Similarity	0.6353	NPC285381
Remote Similarity	0.6348	NPC126492
Remote Similarity	0.634	NPC103292
Remote Similarity	0.6337	NPC469536
Remote Similarity	0.6331	NPC473329
Remote Similarity	0.6328	NPC475248
Remote Similarity	0.6328	NPC63047
Remote Similarity	0.6323	NPC8990
Remote Similarity	0.6321	NPC471512
Remote Similarity	0.6319	NPC469560
Remote Similarity	0.6319	NPC471997
Remote Similarity	0.6312	NPC264728
Remote Similarity	0.631	NPC2672
Remote Similarity	0.631	NPC476757
Remote Similarity	0.6307	NPC477975
Remote Similarity	0.6303	NPC471516
Remote Similarity	0.6301	NPC153694
Remote Similarity	0.6301	NPC211525
Remote Similarity	0.6296	NPC471123
Remote Similarity	0.6296	NPC478140
Remote Similarity	0.6292	NPC476749
Remote Similarity	0.6289	NPC316746
Remote Similarity	0.6289	NPC231382
Remote Similarity	0.6287	NPC116519
Remote Similarity	0.6286	NPC472120
Remote Similarity	0.6286	NPC176983
Remote Similarity	0.6286	NPC472101
Remote Similarity	0.6282	NPC474926
Remote Similarity	0.6282	NPC477369
Remote Similarity	0.6275	NPC179605
Remote Similarity	0.6275	NPC279385
Remote Similarity	0.6269	NPC470279
Remote Similarity	0.6267	NPC260886
Remote Similarity	0.6265	NPC478040
Remote Similarity	0.6265	NPC469537
Remote Similarity	0.6264	NPC310403
Remote Similarity	0.6264	NPC263709
Remote Similarity	0.6264	NPC63210
Remote Similarity	0.6264	NPC148468
Remote Similarity	0.6264	NPC243673
Remote Similarity	0.6264	NPC97380
Remote Similarity	0.6263	NPC34717
Remote Similarity	0.6257	NPC318183
Remote Similarity	0.625	NPC474695
Remote Similarity	0.625	NPC264589
Remote Similarity	0.6243	NPC93343
Remote Similarity	0.6242	NPC294458
Remote Similarity	0.6241	NPC7435
Remote Similarity	0.6235	NPC470274
Remote Similarity	0.6235	NPC173295
Remote Similarity	0.6223	NPC5630

Drug Structure

NPD7478 OpenBabel08211712022D 35 39 0 0 1 0 0 0 0 0999 V2000 0.9313 1.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 0.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -3.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0939 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 -1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -2.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -1.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 -3.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -2.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -1.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 -1.9601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5479 -0.4896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8497 -1.4701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5482 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -0.4901 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 5.9422 1.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 1.6349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 -3.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 29 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 20 2 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 17 29 1 0 0 0 0 18 32 2 0 0 0 0 19 33 2 0 0 0 0 19 35 1 0 0 0 0 21 24 1 0 0 0 0 22 31 1 0 0 0 0 23 34 2 0 0 0 0 24 28 2 0 0 0 0 25 12 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 20 1 6 0 0 0 26 28 1 0 0 0 0 27 29 1 6 0 0 0 29 30 1 1 0 0 0 30 18 1 6 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	7460
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	475.27
ALogP	0.8964
MLogP	4.21
XLogP	4.432
HDA	5
HBD	0
Rotatable Bonds	10
TPSA	63.68
RO5 Violation	0