NPASS drugs

Drug Information

Drug ID:	NPD6098
Drug Name:	Anagestone Acetate
Molecular Formula:	C24H36O3
Canonical SMILES:	CC(=O)O[C@@]1(CCC2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CCCC[C@]12C)C)C(=O)C
Standard InCHI:	InChI=1S/C24H36O3/c1-15-14-18-20(22(4)11-7-6-8-19(15)22)9-12-23(5)21(18)10-13-24(23,16(2)25)27-17(3)26/h8,15,18,20-21H,6-7,9-14H2,1-5H3/t15-,18+,20-,21?,22-,23-,24-/m0/s1
Standard InCHIKey:	KDLNOQQQEBKBQM-HDFGVWRLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6098

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	147
0.1-0.2	979
0.2-0.3	4092
0.3-0.4	11355
0.4-0.5	5062
0.5-0.6	4454
0.6-0.7	3670
0.7-0.8	1061
0.8-0.85	61
0.85-0.9	8
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	0.9639	NPC305039
High Similarity	0.8837	NPC28227
High Similarity	0.8824	NPC195640
High Similarity	0.8706	NPC470223
High Similarity	0.8706	NPC323765
High Similarity	0.8675	NPC147066
High Similarity	0.8588	NPC144258
High Similarity	0.8556	NPC472224
High Similarity	0.8556	NPC472223
Intermediate Similarity	0.8471	NPC477852
Intermediate Similarity	0.8452	NPC38350
Intermediate Similarity	0.8452	NPC201912
Intermediate Similarity	0.8434	NPC477371
Intermediate Similarity	0.8391	NPC264127
Intermediate Similarity	0.837	NPC322063
Intermediate Similarity	0.8353	NPC240302
Intermediate Similarity	0.8353	NPC260956
Intermediate Similarity	0.8353	NPC100297
Intermediate Similarity	0.8353	NPC193347
Intermediate Similarity	0.8353	NPC320514
Intermediate Similarity	0.8333	NPC154101
Intermediate Similarity	0.8316	NPC271266
Intermediate Similarity	0.8316	NPC308351
Intermediate Similarity	0.8315	NPC476733
Intermediate Similarity	0.8315	NPC76879
Intermediate Similarity	0.8315	NPC215029
Intermediate Similarity	0.8315	NPC474570
Intermediate Similarity	0.8295	NPC136948
Intermediate Similarity	0.8276	NPC29447
Intermediate Similarity	0.8261	NPC469599
Intermediate Similarity	0.8256	NPC477373
Intermediate Similarity	0.8256	NPC69279
Intermediate Similarity	0.8256	NPC83569
Intermediate Similarity	0.8235	NPC477372
Intermediate Similarity	0.8214	NPC215843
Intermediate Similarity	0.8202	NPC472220
Intermediate Similarity	0.8202	NPC97884
Intermediate Similarity	0.8193	NPC472300
Intermediate Similarity	0.8161	NPC100391
Intermediate Similarity	0.8161	NPC82902
Intermediate Similarity	0.814	NPC327969
Intermediate Similarity	0.814	NPC321289
Intermediate Similarity	0.814	NPC133391
Intermediate Similarity	0.8132	NPC218301
Intermediate Similarity	0.8118	NPC267517
Intermediate Similarity	0.8111	NPC326627
Intermediate Similarity	0.8111	NPC310010
Intermediate Similarity	0.8111	NPC262043
Intermediate Similarity	0.8095	NPC63020
Intermediate Similarity	0.809	NPC96496
Intermediate Similarity	0.8085	NPC107243
Intermediate Similarity	0.8085	NPC57416
Intermediate Similarity	0.8085	NPC475894
Intermediate Similarity	0.8068	NPC474218
Intermediate Similarity	0.8061	NPC196528
Intermediate Similarity	0.8061	NPC475571
Intermediate Similarity	0.8061	NPC470267
Intermediate Similarity	0.8049	NPC166797
Intermediate Similarity	0.8046	NPC470047
Intermediate Similarity	0.8046	NPC470046
Intermediate Similarity	0.8023	NPC474955
Intermediate Similarity	0.8022	NPC471896
Intermediate Similarity	0.8	NPC118987
Intermediate Similarity	0.8	NPC153792
Intermediate Similarity	0.8	NPC44083
Intermediate Similarity	0.8	NPC471475
Intermediate Similarity	0.8	NPC231431
Intermediate Similarity	0.8	NPC271387
Intermediate Similarity	0.8	NPC153987
Intermediate Similarity	0.8	NPC158846
Intermediate Similarity	0.798	NPC44063
Intermediate Similarity	0.7978	NPC470051
Intermediate Similarity	0.7978	NPC155011
Intermediate Similarity	0.7978	NPC469994
Intermediate Similarity	0.7978	NPC470050
Intermediate Similarity	0.7978	NPC51014
Intermediate Similarity	0.7976	NPC66105
Intermediate Similarity	0.7959	NPC235889
Intermediate Similarity	0.7957	NPC294266
Intermediate Similarity	0.7955	NPC312660
Intermediate Similarity	0.7955	NPC320801
Intermediate Similarity	0.7955	NPC237712
Intermediate Similarity	0.7955	NPC156981
Intermediate Similarity	0.7955	NPC109512
Intermediate Similarity	0.7955	NPC472480
Intermediate Similarity	0.7938	NPC473928
Intermediate Similarity	0.7938	NPC22388
Intermediate Similarity	0.7935	NPC150383
Intermediate Similarity	0.7927	NPC279241
Intermediate Similarity	0.7912	NPC285982
Intermediate Similarity	0.7912	NPC54689
Intermediate Similarity	0.7912	NPC474245
Intermediate Similarity	0.7912	NPC2983
Intermediate Similarity	0.7907	NPC37038
Intermediate Similarity	0.7907	NPC170038
Intermediate Similarity	0.79	NPC470269
Intermediate Similarity	0.7889	NPC167877
Intermediate Similarity	0.7889	NPC474684
Intermediate Similarity	0.7889	NPC128644
Intermediate Similarity	0.7889	NPC142361
Intermediate Similarity	0.7889	NPC317590
Intermediate Similarity	0.7882	NPC469996
Intermediate Similarity	0.7882	NPC4827
Intermediate Similarity	0.7882	NPC321514
Intermediate Similarity	0.7879	NPC181265
Intermediate Similarity	0.7875	NPC20610
Intermediate Similarity	0.7872	NPC171395
Intermediate Similarity	0.7865	NPC269638
Intermediate Similarity	0.7865	NPC137493
Intermediate Similarity	0.7857	NPC899
Intermediate Similarity	0.7849	NPC470376
Intermediate Similarity	0.7849	NPC66429
Intermediate Similarity	0.7849	NPC470375
Intermediate Similarity	0.7849	NPC243866
Intermediate Similarity	0.7849	NPC472225
Intermediate Similarity	0.7849	NPC233118
Intermediate Similarity	0.7849	NPC470224
Intermediate Similarity	0.7849	NPC152897
Intermediate Similarity	0.7849	NPC472226
Intermediate Similarity	0.7843	NPC43775
Intermediate Similarity	0.7841	NPC170862
Intermediate Similarity	0.7841	NPC470015
Intermediate Similarity	0.7841	NPC167103
Intermediate Similarity	0.7841	NPC271784
Intermediate Similarity	0.7841	NPC168188
Intermediate Similarity	0.7835	NPC474327
Intermediate Similarity	0.7826	NPC111585
Intermediate Similarity	0.7826	NPC148414
Intermediate Similarity	0.7826	NPC175628
Intermediate Similarity	0.7826	NPC320026
Intermediate Similarity	0.7826	NPC171441
Intermediate Similarity	0.7822	NPC2766
Intermediate Similarity	0.7816	NPC162632
Intermediate Similarity	0.7816	NPC142244
Intermediate Similarity	0.7816	NPC278459
Intermediate Similarity	0.7816	NPC263272
Intermediate Similarity	0.7816	NPC327002
Intermediate Similarity	0.7816	NPC232625
Intermediate Similarity	0.7816	NPC471898
Intermediate Similarity	0.7816	NPC267691
Intermediate Similarity	0.7816	NPC274050
Intermediate Similarity	0.7812	NPC176845
Intermediate Similarity	0.7802	NPC474845
Intermediate Similarity	0.7802	NPC328313
Intermediate Similarity	0.7802	NPC294480
Intermediate Similarity	0.7791	NPC192744
Intermediate Similarity	0.7789	NPC155676
Intermediate Similarity	0.7789	NPC58052
Intermediate Similarity	0.7789	NPC49371
Intermediate Similarity	0.7789	NPC42042
Intermediate Similarity	0.7789	NPC111684
Intermediate Similarity	0.7778	NPC327115
Intermediate Similarity	0.7778	NPC20688
Intermediate Similarity	0.7778	NPC137657
Intermediate Similarity	0.7778	NPC472863
Intermediate Similarity	0.7778	NPC182815
Intermediate Similarity	0.7766	NPC159410
Intermediate Similarity	0.7765	NPC107039
Intermediate Similarity	0.7765	NPC471897
Intermediate Similarity	0.7765	NPC471899
Intermediate Similarity	0.7765	NPC165711
Intermediate Similarity	0.7753	NPC227064
Intermediate Similarity	0.7753	NPC321187
Intermediate Similarity	0.7753	NPC59453
Intermediate Similarity	0.7753	NPC85774
Intermediate Similarity	0.7753	NPC329043
Intermediate Similarity	0.7753	NPC221758
Intermediate Similarity	0.7753	NPC165064
Intermediate Similarity	0.7753	NPC58841
Intermediate Similarity	0.7753	NPC214043
Intermediate Similarity	0.7753	NPC161423
Intermediate Similarity	0.7742	NPC204341
Intermediate Similarity	0.7742	NPC26888
Intermediate Similarity	0.7742	NPC262870
Intermediate Similarity	0.7738	NPC279666
Intermediate Similarity	0.7738	NPC192540
Intermediate Similarity	0.7732	NPC218383
Intermediate Similarity	0.7732	NPC167974
Intermediate Similarity	0.7727	NPC69101
Intermediate Similarity	0.7727	NPC258153
Intermediate Similarity	0.7727	NPC476458
Intermediate Similarity	0.7727	NPC251779
Intermediate Similarity	0.7723	NPC94529
Intermediate Similarity	0.7717	NPC474679
Intermediate Similarity	0.7717	NPC475921
Intermediate Similarity	0.7717	NPC473039
Intermediate Similarity	0.7717	NPC477943
Intermediate Similarity	0.7717	NPC474889
Intermediate Similarity	0.7717	NPC474704
Intermediate Similarity	0.7711	NPC303613
Intermediate Similarity	0.7711	NPC474228
Intermediate Similarity	0.7708	NPC151488
Intermediate Similarity	0.7708	NPC187159
Intermediate Similarity	0.7701	NPC104545
Intermediate Similarity	0.7692	NPC312215
Intermediate Similarity	0.7692	NPC233836
Intermediate Similarity	0.7692	NPC90652
Intermediate Similarity	0.7692	NPC472482
Intermediate Similarity	0.7692	NPC472484
Intermediate Similarity	0.7692	NPC472481

Drug Structure

NPD6098 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 2.5296 -4.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -2.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 -3.4047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -1.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3720 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -1.4584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8432 -1.4589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3717 -1.9447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8429 -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 -0.7229 1.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 -0.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 19 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 1 1 1 0 0 0 15 19 1 0 0 0 0 16 25 2 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 14 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 1 6 0 0 0 21 23 1 0 0 0 0 22 4 1 6 0 0 0 23 24 1 1 0 0 0 24 16 1 6 0 0 0 24 27 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	372.27
ALogP	0.8769
MLogP	3.77
XLogP	6.371
HDA	3
HBD	0
Rotatable Bonds	8
TPSA	43.37
RO5 Violation	1