NPASS drugs

Drug Information

Drug ID:	NPD7259
Drug Name:	Mifepristone
Molecular Formula:	C29H35NO2
Canonical SMILES:	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
Standard InCHI:	InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
Standard InCHIKey:	VKHAHZOOUSRJNA-GCNJZUOMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7259

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	153
0.1-0.2	883
0.2-0.3	2131
0.3-0.4	7849
0.4-0.5	15999
0.5-0.6	3511
0.6-0.7	350
0.7-0.8	14
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	0.7483	NPC315051
Intermediate Similarity	0.7439	NPC473484
Intermediate Similarity	0.7372	NPC212799
Intermediate Similarity	0.7347	NPC314431
Intermediate Similarity	0.7254	NPC226143
Intermediate Similarity	0.7192	NPC470343
Intermediate Similarity	0.7192	NPC472244
Intermediate Similarity	0.719	NPC153007
Intermediate Similarity	0.7143	NPC472243
Intermediate Similarity	0.7134	NPC315368
Intermediate Similarity	0.707	NPC311330
Intermediate Similarity	0.7047	NPC150863
Intermediate Similarity	0.7	NPC472245
Intermediate Similarity	0.7	NPC280807
Remote Similarity	0.6981	NPC470579
Remote Similarity	0.697	NPC36495
Remote Similarity	0.6943	NPC472241
Remote Similarity	0.6941	NPC126676
Remote Similarity	0.6941	NPC469671
Remote Similarity	0.6913	NPC119326
Remote Similarity	0.6909	NPC104345
Remote Similarity	0.6908	NPC53044
Remote Similarity	0.6849	NPC112373
Remote Similarity	0.6849	NPC161956
Remote Similarity	0.6849	NPC258531
Remote Similarity	0.6846	NPC79698
Remote Similarity	0.6826	NPC73644
Remote Similarity	0.6826	NPC225319
Remote Similarity	0.6813	NPC472242
Remote Similarity	0.6803	NPC257490
Remote Similarity	0.6788	NPC114808
Remote Similarity	0.6786	NPC99632
Remote Similarity	0.6786	NPC282339
Remote Similarity	0.6784	NPC469915
Remote Similarity	0.6781	NPC291962
Remote Similarity	0.6781	NPC177684
Remote Similarity	0.6733	NPC474926
Remote Similarity	0.6732	NPC314098
Remote Similarity	0.6732	NPC316746
Remote Similarity	0.6727	NPC478076
Remote Similarity	0.6726	NPC248117
Remote Similarity	0.6687	NPC242000
Remote Similarity	0.6686	NPC293458
Remote Similarity	0.6667	NPC478039
Remote Similarity	0.6667	NPC192533
Remote Similarity	0.6667	NPC193410
Remote Similarity	0.6667	NPC264589
Remote Similarity	0.6647	NPC313757
Remote Similarity	0.6644	NPC39818
Remote Similarity	0.6629	NPC476441
Remote Similarity	0.6628	NPC167724
Remote Similarity	0.6628	NPC224970
Remote Similarity	0.6628	NPC223595
Remote Similarity	0.6627	NPC201424
Remote Similarity	0.6623	NPC126458
Remote Similarity	0.6608	NPC472106
Remote Similarity	0.6607	NPC123241
Remote Similarity	0.6607	NPC61013
Remote Similarity	0.6604	NPC130251
Remote Similarity	0.6597	NPC57051
Remote Similarity	0.6588	NPC469741
Remote Similarity	0.6588	NPC472117
Remote Similarity	0.6588	NPC472101
Remote Similarity	0.6588	NPC472120
Remote Similarity	0.6581	NPC473962
Remote Similarity	0.6571	NPC244933
Remote Similarity	0.6571	NPC85560
Remote Similarity	0.6568	NPC471122
Remote Similarity	0.6562	NPC301760
Remote Similarity	0.6556	NPC52262
Remote Similarity	0.6554	NPC99043
Remote Similarity	0.6554	NPC218594
Remote Similarity	0.6543	NPC314186
Remote Similarity	0.6534	NPC264482
Remote Similarity	0.6534	NPC203202
Remote Similarity	0.6529	NPC472102
Remote Similarity	0.6529	NPC309531
Remote Similarity	0.6519	NPC99428
Remote Similarity	0.6514	NPC96901
Remote Similarity	0.6514	NPC251212
Remote Similarity	0.6514	NPC307640
Remote Similarity	0.6514	NPC214626
Remote Similarity	0.6514	NPC139085
Remote Similarity	0.6509	NPC113946
Remote Similarity	0.6507	NPC473573
Remote Similarity	0.6506	NPC66936
Remote Similarity	0.6506	NPC154602
Remote Similarity	0.6506	NPC475763
Remote Similarity	0.65	NPC97584
Remote Similarity	0.65	NPC243162
Remote Similarity	0.6494	NPC472118
Remote Similarity	0.6494	NPC116057
Remote Similarity	0.6491	NPC476231
Remote Similarity	0.6491	NPC35510
Remote Similarity	0.6491	NPC253667
Remote Similarity	0.6486	NPC472697
Remote Similarity	0.6486	NPC472698
Remote Similarity	0.6481	NPC308197
Remote Similarity	0.6481	NPC478040
Remote Similarity	0.6474	NPC472114
Remote Similarity	0.6474	NPC472115
Remote Similarity	0.6474	NPC475223
Remote Similarity	0.6474	NPC278887
Remote Similarity	0.6467	NPC285381
Remote Similarity	0.6467	NPC103292
Remote Similarity	0.6455	NPC475489
Remote Similarity	0.6452	NPC198205
Remote Similarity	0.6452	NPC21483
Remote Similarity	0.645	NPC29285
Remote Similarity	0.6449	NPC264728
Remote Similarity	0.6446	NPC144691
Remote Similarity	0.644	NPC246983
Remote Similarity	0.644	NPC475448
Remote Similarity	0.6438	NPC469560
Remote Similarity	0.6437	NPC63047
Remote Similarity	0.6437	NPC475248
Remote Similarity	0.6429	NPC470648
Remote Similarity	0.6425	NPC11149
Remote Similarity	0.6425	NPC471997
Remote Similarity	0.6424	NPC2672
Remote Similarity	0.642	NPC476425
Remote Similarity	0.642	NPC477976
Remote Similarity	0.6416	NPC471124
Remote Similarity	0.6415	NPC471123
Remote Similarity	0.6414	NPC470253
Remote Similarity	0.64	NPC279385
Remote Similarity	0.64	NPC179605
Remote Similarity	0.6395	NPC476750
Remote Similarity	0.6395	NPC9274
Remote Similarity	0.6391	NPC473297
Remote Similarity	0.6389	NPC476428
Remote Similarity	0.6387	NPC472413
Remote Similarity	0.6387	NPC472678
Remote Similarity	0.6384	NPC329338
Remote Similarity	0.6384	NPC469726
Remote Similarity	0.6383	NPC198390
Remote Similarity	0.6383	NPC474695
Remote Similarity	0.638	NPC469537
Remote Similarity	0.6379	NPC214960
Remote Similarity	0.6379	NPC279527
Remote Similarity	0.6364	NPC318183
Remote Similarity	0.6364	NPC478107
Remote Similarity	0.6364	NPC470649
Remote Similarity	0.6364	NPC355
Remote Similarity	0.6364	NPC473541
Remote Similarity	0.6359	NPC284102
Remote Similarity	0.6358	NPC186284
Remote Similarity	0.6358	NPC22082
Remote Similarity	0.6349	NPC477044
Remote Similarity	0.6349	NPC477041
Remote Similarity	0.6349	NPC311054
Remote Similarity	0.6349	NPC112752
Remote Similarity	0.6348	NPC471743
Remote Similarity	0.6345	NPC218855
Remote Similarity	0.6337	NPC474058
Remote Similarity	0.6333	NPC286994
Remote Similarity	0.6331	NPC200743
Remote Similarity	0.6327	NPC246904
Remote Similarity	0.6325	NPC94602
Remote Similarity	0.6324	NPC105055
Remote Similarity	0.6324	NPC22689
Remote Similarity	0.6322	NPC470069
Remote Similarity	0.6322	NPC52059
Remote Similarity	0.6319	NPC471516
Remote Similarity	0.6316	NPC107828
Remote Similarity	0.6316	NPC90358
Remote Similarity	0.6316	NPC222029
Remote Similarity	0.6316	NPC268534
Remote Similarity	0.6313	NPC186669
Remote Similarity	0.6313	NPC260075
Remote Similarity	0.6306	NPC183722
Remote Similarity	0.6304	NPC120393
Remote Similarity	0.6301	NPC472121
Remote Similarity	0.6296	NPC242933
Remote Similarity	0.6292	NPC475097
Remote Similarity	0.6289	NPC253476
Remote Similarity	0.6282	NPC40488
Remote Similarity	0.628	NPC473922
Remote Similarity	0.6278	NPC6974
Remote Similarity	0.6277	NPC221687
Remote Similarity	0.6273	NPC287358
Remote Similarity	0.6264	NPC470317
Remote Similarity	0.6259	NPC130591
Remote Similarity	0.6259	NPC294458
Remote Similarity	0.6259	NPC234637
Remote Similarity	0.6258	NPC316202
Remote Similarity	0.6257	NPC475427
Remote Similarity	0.6257	NPC477157
Remote Similarity	0.6257	NPC477156
Remote Similarity	0.6257	NPC47190
Remote Similarity	0.625	NPC176371
Remote Similarity	0.625	NPC136573
Remote Similarity	0.625	NPC318086
Remote Similarity	0.6243	NPC11445
Remote Similarity	0.6243	NPC97100
Remote Similarity	0.6243	NPC473375
Remote Similarity	0.6243	NPC27904
Remote Similarity	0.6241	NPC247976
Remote Similarity	0.6241	NPC471317
Remote Similarity	0.6237	NPC5630

Drug Structure

NPD7259 OpenBabel08211711362D 33 37 0 0 1 0 0 0 0 0999 V2000 -1.4543 2.2881 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 -0.7272 1.6333 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 0.0000 0.9785 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 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 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 5 1 0 0 0 0 2 28 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 15 3 0 0 0 0 6 9 1 0 0 0 0 6 19 2 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 20 23 1 0 0 0 0 21 30 1 0 0 0 0 22 31 2 0 0 0 0 23 27 2 0 0 0 0 24 12 1 1 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 19 1 6 0 0 0 25 27 1 0 0 0 0 26 28 1 6 0 0 0 28 29 1 1 0 0 0 29 15 1 1 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000090
DrugBank	DB00834
ChEMBL	CHEMBL1276308
IUPHAR/BPS	2805
PharmaGKB	PA450500
KEGG Drug	D00585
PubChem CID
ChEBI	50692
CAS Number	84371-65-3

Drug Properties

Molecular Weight	429.27
ALogP	2.0036
MLogP	4.32
XLogP	4.912
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	40.54
RO5 Violation	0