NPASS drugs

Drug Information

Drug ID:	NPD6050
Drug Name:	Megestrol Acetate
Molecular Formula:	C24H32O4
Canonical SMILES:	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)C
Standard InCHI:	InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1
Standard InCHIKey:	RQZAXGRLVPAYTJ-GQFGMJRRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6050

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	160
0.1-0.2	894
0.2-0.3	3562
0.3-0.4	10210
0.4-0.5	6498
0.5-0.6	5137
0.6-0.7	3381
0.7-0.8	993
0.8-0.85	50
0.85-0.9	4
0.9-0.95	0
0.95-1	1

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	0.9535	NPC305039
High Similarity	0.8602	NPC171395
High Similarity	0.8539	NPC195640
High Similarity	0.8506	NPC321289
High Similarity	0.8506	NPC327969
Intermediate Similarity	0.8478	NPC204341
Intermediate Similarity	0.8427	NPC323765
Intermediate Similarity	0.8409	NPC69279
Intermediate Similarity	0.8409	NPC83569
Intermediate Similarity	0.8351	NPC99411
Intermediate Similarity	0.8315	NPC320801
Intermediate Similarity	0.8315	NPC144258
Intermediate Similarity	0.8265	NPC271266
Intermediate Similarity	0.8265	NPC308351
Intermediate Similarity	0.8242	NPC136948
Intermediate Similarity	0.8202	NPC470015
Intermediate Similarity	0.8202	NPC271784
Intermediate Similarity	0.8202	NPC168188
Intermediate Similarity	0.8191	NPC66429
Intermediate Similarity	0.8191	NPC152897
Intermediate Similarity	0.8191	NPC472225
Intermediate Similarity	0.8191	NPC472226
Intermediate Similarity	0.8182	NPC201912
Intermediate Similarity	0.8182	NPC38350
Intermediate Similarity	0.8182	NPC477372
Intermediate Similarity	0.8152	NPC28227
Intermediate Similarity	0.8144	NPC235464
Intermediate Similarity	0.8144	NPC166745
Intermediate Similarity	0.8125	NPC155676
Intermediate Similarity	0.8105	NPC56525
Intermediate Similarity	0.8105	NPC472223
Intermediate Similarity	0.8105	NPC472224
Intermediate Similarity	0.809	NPC240302
Intermediate Similarity	0.809	NPC193347
Intermediate Similarity	0.809	NPC320514
Intermediate Similarity	0.809	NPC260956
Intermediate Similarity	0.809	NPC100297
Intermediate Similarity	0.8065	NPC262043
Intermediate Similarity	0.8065	NPC326627
Intermediate Similarity	0.8065	NPC473039
Intermediate Similarity	0.8065	NPC310010
Intermediate Similarity	0.8046	NPC4827
Intermediate Similarity	0.8046	NPC469996
Intermediate Similarity	0.8023	NPC899
Intermediate Similarity	0.8022	NPC123319
Intermediate Similarity	0.8022	NPC470223
Intermediate Similarity	0.8022	NPC94531
Intermediate Similarity	0.8022	NPC29447
Intermediate Similarity	0.8022	NPC311702
Intermediate Similarity	0.8021	NPC263347
Intermediate Similarity	0.802	NPC470267
Intermediate Similarity	0.8	NPC310470
Intermediate Similarity	0.8	NPC263780
Intermediate Similarity	0.8	NPC469561
Intermediate Similarity	0.8	NPC477373
Intermediate Similarity	0.7979	NPC129913
Intermediate Similarity	0.7979	NPC474842
Intermediate Similarity	0.7979	NPC475965
Intermediate Similarity	0.7978	NPC147066
Intermediate Similarity	0.7961	NPC304495
Intermediate Similarity	0.7959	NPC477813
Intermediate Similarity	0.7957	NPC97884
Intermediate Similarity	0.7957	NPC472220
Intermediate Similarity	0.7955	NPC274996
Intermediate Similarity	0.7955	NPC196827
Intermediate Similarity	0.7955	NPC477371
Intermediate Similarity	0.7941	NPC44063
Intermediate Similarity	0.7938	NPC322063
Intermediate Similarity	0.7935	NPC472863
Intermediate Similarity	0.7931	NPC472300
Intermediate Similarity	0.7921	NPC235889
Intermediate Similarity	0.7917	NPC294266
Intermediate Similarity	0.7912	NPC100391
Intermediate Similarity	0.79	NPC22388
Intermediate Similarity	0.7895	NPC154101
Intermediate Similarity	0.7895	NPC174167
Intermediate Similarity	0.7895	NPC470036
Intermediate Similarity	0.7895	NPC150383
Intermediate Similarity	0.7895	NPC218301
Intermediate Similarity	0.7889	NPC133391
Intermediate Similarity	0.7889	NPC296367
Intermediate Similarity	0.7872	NPC173042
Intermediate Similarity	0.7872	NPC112454
Intermediate Similarity	0.7872	NPC474570
Intermediate Similarity	0.7872	NPC476733
Intermediate Similarity	0.7872	NPC54689
Intermediate Similarity	0.7872	NPC215029
Intermediate Similarity	0.7864	NPC470269
Intermediate Similarity	0.7857	NPC216904
Intermediate Similarity	0.7843	NPC181265
Intermediate Similarity	0.7835	NPC469599
Intermediate Similarity	0.7835	NPC45324
Intermediate Similarity	0.7835	NPC162001
Intermediate Similarity	0.7835	NPC222845
Intermediate Similarity	0.7826	NPC470048
Intermediate Similarity	0.7826	NPC473038
Intermediate Similarity	0.7826	NPC11711
Intermediate Similarity	0.7812	NPC250575
Intermediate Similarity	0.7812	NPC243866
Intermediate Similarity	0.7812	NPC233118
Intermediate Similarity	0.781	NPC43775
Intermediate Similarity	0.7802	NPC477852
Intermediate Similarity	0.7791	NPC306928
Intermediate Similarity	0.7789	NPC148414
Intermediate Similarity	0.7789	NPC111585
Intermediate Similarity	0.7789	NPC123854
Intermediate Similarity	0.7789	NPC46281
Intermediate Similarity	0.7789	NPC175628
Intermediate Similarity	0.7788	NPC2766
Intermediate Similarity	0.7778	NPC474955
Intermediate Similarity	0.7778	NPC475833
Intermediate Similarity	0.7778	NPC197386
Intermediate Similarity	0.7778	NPC176845
Intermediate Similarity	0.7778	NPC112753
Intermediate Similarity	0.7778	NPC275439
Intermediate Similarity	0.7778	NPC474085
Intermediate Similarity	0.7778	NPC278459
Intermediate Similarity	0.7778	NPC471582
Intermediate Similarity	0.7778	NPC186810
Intermediate Similarity	0.7766	NPC48866
Intermediate Similarity	0.7766	NPC294480
Intermediate Similarity	0.7766	NPC247406
Intermediate Similarity	0.7766	NPC472302
Intermediate Similarity	0.7766	NPC72397
Intermediate Similarity	0.7755	NPC42042
Intermediate Similarity	0.7755	NPC96859
Intermediate Similarity	0.7755	NPC111684
Intermediate Similarity	0.7755	NPC58052
Intermediate Similarity	0.7755	NPC328162
Intermediate Similarity	0.7755	NPC305483
Intermediate Similarity	0.7745	NPC13385
Intermediate Similarity	0.7742	NPC264127
Intermediate Similarity	0.7736	NPC221144
Intermediate Similarity	0.7732	NPC7165
Intermediate Similarity	0.7732	NPC473431
Intermediate Similarity	0.7732	NPC473435
Intermediate Similarity	0.7732	NPC471078
Intermediate Similarity	0.7732	NPC473280
Intermediate Similarity	0.7723	NPC119601
Intermediate Similarity	0.7723	NPC308726
Intermediate Similarity	0.7717	NPC164577
Intermediate Similarity	0.7717	NPC109512
Intermediate Similarity	0.7717	NPC473246
Intermediate Similarity	0.7717	NPC209882
Intermediate Similarity	0.7717	NPC237712
Intermediate Similarity	0.7717	NPC87552
Intermediate Similarity	0.7708	NPC26888
Intermediate Similarity	0.7708	NPC473986
Intermediate Similarity	0.7708	NPC45269
Intermediate Similarity	0.7708	NPC474018
Intermediate Similarity	0.77	NPC474720
Intermediate Similarity	0.7684	NPC285982
Intermediate Similarity	0.7684	NPC77168
Intermediate Similarity	0.7684	NPC474889
Intermediate Similarity	0.7684	NPC102414
Intermediate Similarity	0.7684	NPC477943
Intermediate Similarity	0.7684	NPC76879
Intermediate Similarity	0.7684	NPC284561
Intermediate Similarity	0.7684	NPC84271
Intermediate Similarity	0.7677	NPC475894
Intermediate Similarity	0.7677	NPC107243
Intermediate Similarity	0.7677	NPC57416
Intermediate Similarity	0.7677	NPC43747
Intermediate Similarity	0.7677	NPC476253
Intermediate Similarity	0.767	NPC196528
Intermediate Similarity	0.767	NPC469874
Intermediate Similarity	0.767	NPC475571
Intermediate Similarity	0.766	NPC96496
Intermediate Similarity	0.766	NPC136548
Intermediate Similarity	0.766	NPC167877
Intermediate Similarity	0.766	NPC312215
Intermediate Similarity	0.766	NPC181327
Intermediate Similarity	0.766	NPC477228
Intermediate Similarity	0.7653	NPC777
Intermediate Similarity	0.7653	NPC295347
Intermediate Similarity	0.7653	NPC317586
Intermediate Similarity	0.7653	NPC69548
Intermediate Similarity	0.7653	NPC184848
Intermediate Similarity	0.7653	NPC470016
Intermediate Similarity	0.7653	NPC20546
Intermediate Similarity	0.7647	NPC470954
Intermediate Similarity	0.7647	NPC474207
Intermediate Similarity	0.7647	NPC236390
Intermediate Similarity	0.7647	NPC36321
Intermediate Similarity	0.7647	NPC474330
Intermediate Similarity	0.7642	NPC118860
Intermediate Similarity	0.7642	NPC207689
Intermediate Similarity	0.7642	NPC214797
Intermediate Similarity	0.7642	NPC231589
Intermediate Similarity	0.764	NPC74410
Intermediate Similarity	0.764	NPC321514
Intermediate Similarity	0.7634	NPC189311
Intermediate Similarity	0.7634	NPC133652
Intermediate Similarity	0.7634	NPC263997
Intermediate Similarity	0.7634	NPC132228
Intermediate Similarity	0.7634	NPC474680
Intermediate Similarity	0.7634	NPC2709
Intermediate Similarity	0.7634	NPC8518
Intermediate Similarity	0.7629	NPC206810
Intermediate Similarity	0.7629	NPC109414

Drug Structure

NPD6050 OpenBabel08211708292D 28 31 0 0 1 0 0 0 0 0999 V2000 2.5293 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 -1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -1.9449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5285 -1.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8431 -1.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3715 -2.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -1.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8428 -0.4863 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 -0.7228 1.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 -3.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 16 28 1 0 0 0 0 17 27 2 0 0 0 0 18 12 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 6 0 0 0 20 23 1 6 0 0 0 21 22 1 0 0 0 0 22 4 1 6 0 0 0 23 24 1 1 0 0 0 24 15 1 6 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	384.23
ALogP	1.5638
MLogP	3.66
XLogP	4.049
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	60.44
RO5 Violation	0