NPASS drugs

Drug Information

Drug ID:	NPD6673
Drug Name:	Gestonorone Caproate
Molecular Formula:	C26H38O4
Canonical SMILES:	CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C
Standard InCHI:	InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23-,25-,26-/m0/s1
Standard InCHIKey:	XURCMZMFZXXQDJ-UKNJCJGYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6673

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	156
0.1-0.2	948
0.2-0.3	3925
0.3-0.4	10312
0.4-0.5	5791
0.5-0.6	4625
0.6-0.7	3793
0.7-0.8	1261
0.8-0.85	71
0.85-0.9	7
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	1.0	NPC305039
High Similarity	0.8953	NPC195640
High Similarity	0.8837	NPC323765
High Similarity	0.8721	NPC144258
High Similarity	0.8636	NPC136948
High Similarity	0.8632	NPC308351
High Similarity	0.8632	NPC271266
High Similarity	0.8539	NPC28227
Intermediate Similarity	0.8488	NPC320514
Intermediate Similarity	0.8488	NPC193347
Intermediate Similarity	0.8488	NPC327969
Intermediate Similarity	0.8488	NPC100297
Intermediate Similarity	0.8488	NPC321289
Intermediate Similarity	0.8478	NPC472223
Intermediate Similarity	0.8478	NPC472224
Intermediate Similarity	0.8444	NPC310010
Intermediate Similarity	0.8444	NPC326627
Intermediate Similarity	0.8444	NPC262043
Intermediate Similarity	0.8409	NPC29447
Intermediate Similarity	0.8409	NPC470223
Intermediate Similarity	0.8372	NPC147066
Intermediate Similarity	0.8372	NPC477372
Intermediate Similarity	0.8367	NPC470267
Intermediate Similarity	0.8333	NPC472300
Intermediate Similarity	0.8298	NPC322063
Intermediate Similarity	0.8295	NPC320801
Intermediate Similarity	0.8283	NPC44063
Intermediate Similarity	0.828	NPC294266
Intermediate Similarity	0.8276	NPC240302
Intermediate Similarity	0.8265	NPC235889
Intermediate Similarity	0.8261	NPC154101
Intermediate Similarity	0.8261	NPC218301
Intermediate Similarity	0.8247	NPC22388
Intermediate Similarity	0.8242	NPC476733
Intermediate Similarity	0.8242	NPC215029
Intermediate Similarity	0.8242	NPC474570
Intermediate Similarity	0.82	NPC470269
Intermediate Similarity	0.8191	NPC171395
Intermediate Similarity	0.8191	NPC469599
Intermediate Similarity	0.8182	NPC168188
Intermediate Similarity	0.8182	NPC271784
Intermediate Similarity	0.8182	NPC477852
Intermediate Similarity	0.8182	NPC181265
Intermediate Similarity	0.8182	NPC470015
Intermediate Similarity	0.8182	NPC477373
Intermediate Similarity	0.8172	NPC472226
Intermediate Similarity	0.8172	NPC233118
Intermediate Similarity	0.8172	NPC472225
Intermediate Similarity	0.8161	NPC201912
Intermediate Similarity	0.8161	NPC278459
Intermediate Similarity	0.8161	NPC38350
Intermediate Similarity	0.814	NPC477371
Intermediate Similarity	0.8137	NPC43775
Intermediate Similarity	0.8125	NPC176845
Intermediate Similarity	0.8119	NPC2766
Intermediate Similarity	0.8111	NPC472863
Intermediate Similarity	0.8111	NPC264127
Intermediate Similarity	0.8105	NPC111684
Intermediate Similarity	0.8105	NPC58052
Intermediate Similarity	0.809	NPC237712
Intermediate Similarity	0.809	NPC100391
Intermediate Similarity	0.8068	NPC133391
Intermediate Similarity	0.8068	NPC260956
Intermediate Similarity	0.8065	NPC204341
Intermediate Similarity	0.8043	NPC477943
Intermediate Similarity	0.8043	NPC473039
Intermediate Similarity	0.8043	NPC76879
Intermediate Similarity	0.8043	NPC285982
Intermediate Similarity	0.8023	NPC469996
Intermediate Similarity	0.8022	NPC96496
Intermediate Similarity	0.8021	NPC107243
Intermediate Similarity	0.8021	NPC57416
Intermediate Similarity	0.8021	NPC475894
Intermediate Similarity	0.8	NPC475571
Intermediate Similarity	0.8	NPC474680
Intermediate Similarity	0.8	NPC311702
Intermediate Similarity	0.8	NPC94531
Intermediate Similarity	0.8	NPC196528
Intermediate Similarity	0.8	NPC123319
Intermediate Similarity	0.798	NPC36321
Intermediate Similarity	0.7978	NPC83569
Intermediate Similarity	0.7978	NPC105803
Intermediate Similarity	0.7978	NPC69279
Intermediate Similarity	0.7978	NPC469561
Intermediate Similarity	0.7961	NPC231589
Intermediate Similarity	0.7961	NPC214797
Intermediate Similarity	0.7961	NPC118860
Intermediate Similarity	0.7959	NPC99411
Intermediate Similarity	0.7957	NPC474842
Intermediate Similarity	0.7957	NPC472866
Intermediate Similarity	0.7957	NPC475965
Intermediate Similarity	0.7957	NPC471896
Intermediate Similarity	0.7955	NPC471898
Intermediate Similarity	0.7941	NPC258543
Intermediate Similarity	0.7941	NPC241927
Intermediate Similarity	0.7941	NPC304495
Intermediate Similarity	0.7938	NPC153792
Intermediate Similarity	0.7938	NPC271387
Intermediate Similarity	0.7935	NPC97884
Intermediate Similarity	0.7935	NPC472870
Intermediate Similarity	0.7935	NPC117122
Intermediate Similarity	0.7935	NPC472220
Intermediate Similarity	0.7931	NPC192329
Intermediate Similarity	0.7931	NPC215843
Intermediate Similarity	0.7931	NPC118987
Intermediate Similarity	0.7931	NPC471475
Intermediate Similarity	0.7921	NPC475294
Intermediate Similarity	0.7912	NPC327115
Intermediate Similarity	0.7912	NPC472869
Intermediate Similarity	0.7907	NPC165711
Intermediate Similarity	0.79	NPC228669
Intermediate Similarity	0.79	NPC137657
Intermediate Similarity	0.79	NPC164835
Intermediate Similarity	0.79	NPC13385
Intermediate Similarity	0.7895	NPC124207
Intermediate Similarity	0.7889	NPC161423
Intermediate Similarity	0.7889	NPC321187
Intermediate Similarity	0.7889	NPC227064
Intermediate Similarity	0.7889	NPC96095
Intermediate Similarity	0.7889	NPC85774
Intermediate Similarity	0.7889	NPC58841
Intermediate Similarity	0.7889	NPC329043
Intermediate Similarity	0.7889	NPC82902
Intermediate Similarity	0.7889	NPC156981
Intermediate Similarity	0.7889	NPC164577
Intermediate Similarity	0.7889	NPC214043
Intermediate Similarity	0.7885	NPC100267
Intermediate Similarity	0.7885	NPC170487
Intermediate Similarity	0.7885	NPC475524
Intermediate Similarity	0.7879	NPC473928
Intermediate Similarity	0.7872	NPC150383
Intermediate Similarity	0.7857	NPC474228
Intermediate Similarity	0.7857	NPC303613
Intermediate Similarity	0.7849	NPC177141
Intermediate Similarity	0.7849	NPC54689
Intermediate Similarity	0.7849	NPC474245
Intermediate Similarity	0.7841	NPC474956
Intermediate Similarity	0.7841	NPC37038
Intermediate Similarity	0.7841	NPC170038
Intermediate Similarity	0.7841	NPC267517
Intermediate Similarity	0.7835	NPC216904
Intermediate Similarity	0.7835	NPC187159
Intermediate Similarity	0.7835	NPC23680
Intermediate Similarity	0.7835	NPC151488
Intermediate Similarity	0.7835	NPC18509
Intermediate Similarity	0.7831	NPC159577
Intermediate Similarity	0.7831	NPC282593
Intermediate Similarity	0.7831	NPC35734
Intermediate Similarity	0.7831	NPC307176
Intermediate Similarity	0.7826	NPC128644
Intermediate Similarity	0.7826	NPC30421
Intermediate Similarity	0.7826	NPC317590
Intermediate Similarity	0.7826	NPC167877
Intermediate Similarity	0.7816	NPC321514
Intermediate Similarity	0.7816	NPC63020
Intermediate Similarity	0.7812	NPC33473
Intermediate Similarity	0.7802	NPC469948
Intermediate Similarity	0.7802	NPC241512
Intermediate Similarity	0.7802	NPC189311
Intermediate Similarity	0.7802	NPC6185
Intermediate Similarity	0.7802	NPC269638
Intermediate Similarity	0.7802	NPC2709
Intermediate Similarity	0.7802	NPC474218
Intermediate Similarity	0.7802	NPC11711
Intermediate Similarity	0.7802	NPC133652
Intermediate Similarity	0.7802	NPC473038
Intermediate Similarity	0.78	NPC474207
Intermediate Similarity	0.78	NPC474330
Intermediate Similarity	0.7791	NPC180886
Intermediate Similarity	0.7789	NPC109414
Intermediate Similarity	0.7789	NPC470375
Intermediate Similarity	0.7789	NPC243866
Intermediate Similarity	0.7789	NPC470376
Intermediate Similarity	0.7789	NPC66429
Intermediate Similarity	0.7789	NPC79117
Intermediate Similarity	0.7789	NPC152897
Intermediate Similarity	0.7789	NPC263780
Intermediate Similarity	0.7778	NPC474327
Intermediate Similarity	0.7778	NPC470047
Intermediate Similarity	0.7778	NPC167103
Intermediate Similarity	0.7778	NPC470046
Intermediate Similarity	0.7778	NPC270155
Intermediate Similarity	0.7778	NPC475867
Intermediate Similarity	0.7778	NPC97913
Intermediate Similarity	0.7778	NPC310981
Intermediate Similarity	0.7778	NPC170862
Intermediate Similarity	0.7766	NPC171441
Intermediate Similarity	0.7766	NPC223093
Intermediate Similarity	0.7766	NPC111585
Intermediate Similarity	0.7766	NPC320026
Intermediate Similarity	0.7766	NPC148414
Intermediate Similarity	0.7766	NPC175628
Intermediate Similarity	0.7765	NPC166797
Intermediate Similarity	0.7755	NPC471582
Intermediate Similarity	0.7755	NPC197386
Intermediate Similarity	0.7755	NPC112753
Intermediate Similarity	0.7755	NPC275439
Intermediate Similarity	0.7755	NPC235464
Intermediate Similarity	0.7755	NPC166745
Intermediate Similarity	0.7753	NPC475833

Drug Structure

NPD6673 OpenBabel08211710072D 30 33 0 0 1 0 0 0 0 0999 V2000 -4.7597 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 0.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 -3.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -1.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -3.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 -2.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 -1.9521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5384 -1.4639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6925 -1.9526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8464 -1.4644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7732 0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -0.4882 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 -0.7256 1.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 -3.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 -0.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 0 0 0 0 19 28 2 0 0 0 0 20 11 1 1 0 0 0 20 21 1 0 0 0 0 21 12 1 6 0 0 0 21 22 1 0 0 0 0 22 10 1 1 0 0 0 22 23 1 0 0 0 0 23 25 1 6 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 26 1 1 0 0 0 26 17 1 6 0 0 0 26 30 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	414.28
ALogP	-0.4771
MLogP	3.88
XLogP	5.323
HDA	4
HBD	0
Rotatable Bonds	10
TPSA	60.44
RO5 Violation	1