NPASS drugs

Drug Information

Drug ID:	NPD5692
Drug Name:	Nomegestrol Acetate
Molecular Formula:	C23H30O4
Canonical SMILES:	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)CC[C@H]12)C)C(=O)C
Standard InCHI:	InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1
Standard InCHIKey:	IIVBFTNIGYRNQY-YQLZSBIMSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5692

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	157
0.1-0.2	880
0.2-0.3	3558
0.3-0.4	10148
0.4-0.5	6809
0.5-0.6	5094
0.6-0.7	3301
0.7-0.8	905
0.8-0.85	36
0.85-0.9	1
0.9-0.95	1
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	0.9419	NPC305039
High Similarity	0.8523	NPC323765
Intermediate Similarity	0.8495	NPC171395
Intermediate Similarity	0.8427	NPC195640
Intermediate Similarity	0.8409	NPC144258
Intermediate Similarity	0.8391	NPC321289
Intermediate Similarity	0.8391	NPC327969
Intermediate Similarity	0.837	NPC204341
Intermediate Similarity	0.8295	NPC83569
Intermediate Similarity	0.8295	NPC69279
Intermediate Similarity	0.8247	NPC99411
Intermediate Similarity	0.8202	NPC320801
Intermediate Similarity	0.8191	NPC56525
Intermediate Similarity	0.8182	NPC193347
Intermediate Similarity	0.8163	NPC308351
Intermediate Similarity	0.8163	NPC271266
Intermediate Similarity	0.8152	NPC326627
Intermediate Similarity	0.8152	NPC310010
Intermediate Similarity	0.8132	NPC136948
Intermediate Similarity	0.809	NPC271784
Intermediate Similarity	0.809	NPC470015
Intermediate Similarity	0.809	NPC168188
Intermediate Similarity	0.8085	NPC472226
Intermediate Similarity	0.8085	NPC66429
Intermediate Similarity	0.8085	NPC472225
Intermediate Similarity	0.8085	NPC152897
Intermediate Similarity	0.8068	NPC477372
Intermediate Similarity	0.8068	NPC201912
Intermediate Similarity	0.8068	NPC38350
Intermediate Similarity	0.8065	NPC129913
Intermediate Similarity	0.8043	NPC28227
Intermediate Similarity	0.8041	NPC235464
Intermediate Similarity	0.8041	NPC166745
Intermediate Similarity	0.8023	NPC472300
Intermediate Similarity	0.8021	NPC155676
Intermediate Similarity	0.802	NPC44063
Intermediate Similarity	0.8	NPC472223
Intermediate Similarity	0.8	NPC472224
Intermediate Similarity	0.7978	NPC240302
Intermediate Similarity	0.7978	NPC320514
Intermediate Similarity	0.7978	NPC100297
Intermediate Similarity	0.7978	NPC260956
Intermediate Similarity	0.7957	NPC473039
Intermediate Similarity	0.7957	NPC262043
Intermediate Similarity	0.7957	NPC173042
Intermediate Similarity	0.7931	NPC469996
Intermediate Similarity	0.7931	NPC4827
Intermediate Similarity	0.7921	NPC470267
Intermediate Similarity	0.7917	NPC263347
Intermediate Similarity	0.7912	NPC29447
Intermediate Similarity	0.7912	NPC311702
Intermediate Similarity	0.7912	NPC123319
Intermediate Similarity	0.7912	NPC470223
Intermediate Similarity	0.7912	NPC94531
Intermediate Similarity	0.7907	NPC899
Intermediate Similarity	0.7895	NPC233118
Intermediate Similarity	0.7895	NPC263780
Intermediate Similarity	0.7889	NPC477852
Intermediate Similarity	0.7889	NPC310470
Intermediate Similarity	0.7889	NPC469561
Intermediate Similarity	0.7889	NPC477373
Intermediate Similarity	0.7872	NPC474842
Intermediate Similarity	0.7872	NPC475965
Intermediate Similarity	0.7865	NPC474085
Intermediate Similarity	0.7865	NPC475833
Intermediate Similarity	0.7865	NPC147066
Intermediate Similarity	0.7864	NPC304495
Intermediate Similarity	0.7864	NPC2766
Intermediate Similarity	0.7857	NPC477813
Intermediate Similarity	0.7849	NPC97884
Intermediate Similarity	0.7849	NPC72397
Intermediate Similarity	0.7849	NPC472220
Intermediate Similarity	0.7849	NPC472302
Intermediate Similarity	0.7841	NPC274996
Intermediate Similarity	0.7841	NPC477371
Intermediate Similarity	0.7841	NPC196827
Intermediate Similarity	0.7835	NPC322063
Intermediate Similarity	0.7826	NPC472863
Intermediate Similarity	0.7822	NPC235889
Intermediate Similarity	0.7812	NPC294266
Intermediate Similarity	0.7802	NPC237712
Intermediate Similarity	0.7802	NPC100391
Intermediate Similarity	0.78	NPC22388
Intermediate Similarity	0.7789	NPC218301
Intermediate Similarity	0.7789	NPC470036
Intermediate Similarity	0.7789	NPC174167
Intermediate Similarity	0.7789	NPC154101
Intermediate Similarity	0.7789	NPC150383
Intermediate Similarity	0.7778	NPC133391
Intermediate Similarity	0.7778	NPC296367
Intermediate Similarity	0.7767	NPC470269
Intermediate Similarity	0.7766	NPC215029
Intermediate Similarity	0.7766	NPC474570
Intermediate Similarity	0.7766	NPC54689
Intermediate Similarity	0.7766	NPC112454
Intermediate Similarity	0.7766	NPC476733
Intermediate Similarity	0.7755	NPC216904
Intermediate Similarity	0.7745	NPC181265
Intermediate Similarity	0.7742	NPC136548
Intermediate Similarity	0.7742	NPC181327
Intermediate Similarity	0.7732	NPC162001
Intermediate Similarity	0.7732	NPC222845
Intermediate Similarity	0.7732	NPC469599
Intermediate Similarity	0.7732	NPC45324
Intermediate Similarity	0.7732	NPC295347
Intermediate Similarity	0.7727	NPC74410
Intermediate Similarity	0.7717	NPC470048
Intermediate Similarity	0.7717	NPC189311
Intermediate Similarity	0.7717	NPC133652
Intermediate Similarity	0.7717	NPC263997
Intermediate Similarity	0.7717	NPC474680
Intermediate Similarity	0.7717	NPC132228
Intermediate Similarity	0.7717	NPC473038
Intermediate Similarity	0.7717	NPC11711
Intermediate Similarity	0.7717	NPC8518
Intermediate Similarity	0.7714	NPC207689
Intermediate Similarity	0.7714	NPC43775
Intermediate Similarity	0.7708	NPC109414
Intermediate Similarity	0.7708	NPC250575
Intermediate Similarity	0.7708	NPC243866
Intermediate Similarity	0.7701	NPC309399
Intermediate Similarity	0.7701	NPC180886
Intermediate Similarity	0.7692	NPC105803
Intermediate Similarity	0.7684	NPC212679
Intermediate Similarity	0.7684	NPC175628
Intermediate Similarity	0.7684	NPC123854
Intermediate Similarity	0.7684	NPC111585
Intermediate Similarity	0.7684	NPC220454
Intermediate Similarity	0.7684	NPC469595
Intermediate Similarity	0.7684	NPC46281
Intermediate Similarity	0.7684	NPC148414
Intermediate Similarity	0.7677	NPC197386
Intermediate Similarity	0.7677	NPC275439
Intermediate Similarity	0.7677	NPC176845
Intermediate Similarity	0.7677	NPC112753
Intermediate Similarity	0.7677	NPC186810
Intermediate Similarity	0.7677	NPC471582
Intermediate Similarity	0.7674	NPC306928
Intermediate Similarity	0.7667	NPC474955
Intermediate Similarity	0.7667	NPC55869
Intermediate Similarity	0.7667	NPC278459
Intermediate Similarity	0.7667	NPC225515
Intermediate Similarity	0.766	NPC247406
Intermediate Similarity	0.766	NPC320665
Intermediate Similarity	0.766	NPC48866
Intermediate Similarity	0.766	NPC294480
Intermediate Similarity	0.7653	NPC42042
Intermediate Similarity	0.7653	NPC305483
Intermediate Similarity	0.7653	NPC111684
Intermediate Similarity	0.7653	NPC58052
Intermediate Similarity	0.7653	NPC328162
Intermediate Similarity	0.7653	NPC96859
Intermediate Similarity	0.7647	NPC13385
Intermediate Similarity	0.7642	NPC221144
Intermediate Similarity	0.764	NPC192329
Intermediate Similarity	0.7634	NPC327115
Intermediate Similarity	0.7634	NPC264127
Intermediate Similarity	0.7634	NPC6247
Intermediate Similarity	0.7629	NPC473280
Intermediate Similarity	0.7629	NPC471078
Intermediate Similarity	0.7629	NPC473431
Intermediate Similarity	0.7629	NPC473435
Intermediate Similarity	0.7629	NPC7165
Intermediate Similarity	0.7624	NPC119601
Intermediate Similarity	0.7624	NPC308726
Intermediate Similarity	0.7614	NPC165711
Intermediate Similarity	0.7609	NPC109512
Intermediate Similarity	0.7609	NPC87552
Intermediate Similarity	0.7609	NPC164577
Intermediate Similarity	0.7609	NPC329043
Intermediate Similarity	0.7609	NPC321187
Intermediate Similarity	0.7609	NPC58841
Intermediate Similarity	0.7609	NPC209882
Intermediate Similarity	0.7609	NPC161423
Intermediate Similarity	0.7609	NPC473246
Intermediate Similarity	0.7609	NPC227064
Intermediate Similarity	0.7604	NPC19114
Intermediate Similarity	0.7604	NPC45269
Intermediate Similarity	0.7604	NPC474018
Intermediate Similarity	0.7604	NPC473986
Intermediate Similarity	0.7604	NPC26888
Intermediate Similarity	0.76	NPC474720
Intermediate Similarity	0.7579	NPC285982
Intermediate Similarity	0.7579	NPC76879
Intermediate Similarity	0.7579	NPC474889
Intermediate Similarity	0.7579	NPC102414
Intermediate Similarity	0.7579	NPC477943
Intermediate Similarity	0.7579	NPC77168
Intermediate Similarity	0.7579	NPC36668
Intermediate Similarity	0.7579	NPC84271
Intermediate Similarity	0.7579	NPC118011
Intermediate Similarity	0.7579	NPC284561
Intermediate Similarity	0.7576	NPC208094
Intermediate Similarity	0.7576	NPC57416
Intermediate Similarity	0.7576	NPC43747
Intermediate Similarity	0.7576	NPC107243
Intermediate Similarity	0.7576	NPC18509
Intermediate Similarity	0.7576	NPC476253
Intermediate Similarity	0.7576	NPC475894
Intermediate Similarity	0.7573	NPC469874

Drug Structure

NPD5692 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 2.5300 -4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 -3.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -3.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -2.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -1.9450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5292 -1.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3725 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -1.9455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8433 -1.4591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8431 -0.4864 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 -0.7230 1.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -0.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -3.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 15 27 1 0 0 0 0 16 26 2 0 0 0 0 17 6 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 7 1 6 0 0 0 18 20 1 0 0 0 0 20 11 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 1 0 0 0 23 14 1 6 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001526
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	91668
ChEBI
CAS Number

Drug Properties

Molecular Weight	370.21
ALogP	1.1787
MLogP	3.55
XLogP	3.637
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	60.44
RO5 Violation	0