NPASS drugs

Drug Information

Drug ID:	NPD6412
Drug Name:	testosterone glucoside
Molecular Formula:	C25H38O7
Canonical SMILES:	OC[C@H]1OC(O[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	InChI=1S/C25H38O7/c1-24-9-7-14(27)11-13(24)3-4-15-16-5-6-19(25(16,2)10-8-17(15)24)32-23-22(30)21(29)20(28)18(12-26)31-23/h11,15-23,26,28-30H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19-,20+,21-,22+,23?,24-,25-/m0/s1
Standard InCHIKey:	WJHHVCCYLJBCAD-ZNQFMGCBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6412

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	151
0.1-0.2	837
0.2-0.3	2913
0.3-0.4	5627
0.4-0.5	9628
0.5-0.6	4469
0.6-0.7	4280
0.7-0.8	2519
0.8-0.85	400
0.85-0.9	59
0.9-0.95	7
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	0.9423	NPC260665
High Similarity	0.9423	NPC477944
High Similarity	0.9412	NPC246205
High Similarity	0.9151	NPC477580
High Similarity	0.9057	NPC178981
High Similarity	0.902	NPC100955
High Similarity	0.902	NPC121566
High Similarity	0.8991	NPC319570
High Similarity	0.898	NPC108141
High Similarity	0.8972	NPC74727
High Similarity	0.8952	NPC114961
High Similarity	0.8952	NPC475317
High Similarity	0.8952	NPC154856
High Similarity	0.8952	NPC52241
High Similarity	0.8952	NPC27551
High Similarity	0.8942	NPC295389
High Similarity	0.8932	NPC63023
High Similarity	0.8932	NPC162033
High Similarity	0.8932	NPC95243
High Similarity	0.89	NPC56071
High Similarity	0.89	NPC70733
High Similarity	0.8879	NPC73455
High Similarity	0.8879	NPC200944
High Similarity	0.8835	NPC223741
High Similarity	0.8796	NPC471398
High Similarity	0.8796	NPC165439
High Similarity	0.8785	NPC210420
High Similarity	0.8785	NPC474265
High Similarity	0.8785	NPC130427
High Similarity	0.8762	NPC473288
High Similarity	0.875	NPC28532
High Similarity	0.875	NPC210178
High Similarity	0.8727	NPC86020
High Similarity	0.8727	NPC475632
High Similarity	0.8692	NPC250481
High Similarity	0.8692	NPC285410
High Similarity	0.8692	NPC269466
High Similarity	0.8692	NPC263827
High Similarity	0.8661	NPC42675
High Similarity	0.8649	NPC197003
High Similarity	0.8649	NPC161738
High Similarity	0.8649	NPC190939
High Similarity	0.8624	NPC473882
High Similarity	0.8624	NPC474557
High Similarity	0.8614	NPC187159
High Similarity	0.8611	NPC477253
High Similarity	0.8611	NPC471967
High Similarity	0.8598	NPC129340
High Similarity	0.8596	NPC473505
High Similarity	0.8585	NPC272576
High Similarity	0.8584	NPC475431
High Similarity	0.8584	NPC216866
High Similarity	0.8571	NPC475187
High Similarity	0.8571	NPC471406
High Similarity	0.8559	NPC239293
High Similarity	0.8545	NPC279638
High Similarity	0.8545	NPC31797
High Similarity	0.8532	NPC62696
High Similarity	0.8532	NPC293038
High Similarity	0.8522	NPC174367
High Similarity	0.8522	NPC47113
High Similarity	0.8509	NPC141196
High Similarity	0.8509	NPC1980
High Similarity	0.8509	NPC238005
High Similarity	0.8505	NPC118225
High Similarity	0.8505	NPC265655
Intermediate Similarity	0.8496	NPC476544
Intermediate Similarity	0.8496	NPC476675
Intermediate Similarity	0.8496	NPC182900
Intermediate Similarity	0.8496	NPC249553
Intermediate Similarity	0.8496	NPC476543
Intermediate Similarity	0.8496	NPC476545
Intermediate Similarity	0.8496	NPC475182
Intermediate Similarity	0.8462	NPC154452
Intermediate Similarity	0.8462	NPC94919
Intermediate Similarity	0.8455	NPC102088
Intermediate Similarity	0.8455	NPC475163
Intermediate Similarity	0.8447	NPC167974
Intermediate Similarity	0.8435	NPC190846
Intermediate Similarity	0.8435	NPC475194
Intermediate Similarity	0.8435	NPC277191
Intermediate Similarity	0.8431	NPC473890
Intermediate Similarity	0.8431	NPC243728
Intermediate Similarity	0.8431	NPC278506
Intermediate Similarity	0.8426	NPC101450
Intermediate Similarity	0.8426	NPC163314
Intermediate Similarity	0.8421	NPC15918
Intermediate Similarity	0.8421	NPC94072
Intermediate Similarity	0.8421	NPC156789
Intermediate Similarity	0.8421	NPC305771
Intermediate Similarity	0.8421	NPC169816
Intermediate Similarity	0.8411	NPC392
Intermediate Similarity	0.8411	NPC195708
Intermediate Similarity	0.8411	NPC219900
Intermediate Similarity	0.8411	NPC177524
Intermediate Similarity	0.8411	NPC295980
Intermediate Similarity	0.8407	NPC308459
Intermediate Similarity	0.8396	NPC470309
Intermediate Similarity	0.8378	NPC244127
Intermediate Similarity	0.8376	NPC293623
Intermediate Similarity	0.8376	NPC69273
Intermediate Similarity	0.8376	NPC311534
Intermediate Similarity	0.8376	NPC168899
Intermediate Similarity	0.8365	NPC121072
Intermediate Similarity	0.8365	NPC21064
Intermediate Similarity	0.8364	NPC251309
Intermediate Similarity	0.8362	NPC93368
Intermediate Similarity	0.8362	NPC198714
Intermediate Similarity	0.835	NPC158088
Intermediate Similarity	0.8349	NPC292196
Intermediate Similarity	0.8348	NPC476542
Intermediate Similarity	0.8348	NPC160084
Intermediate Similarity	0.8348	NPC27363
Intermediate Similarity	0.8333	NPC57362
Intermediate Similarity	0.8333	NPC202051
Intermediate Similarity	0.8333	NPC306746
Intermediate Similarity	0.8333	NPC167383
Intermediate Similarity	0.8333	NPC204407
Intermediate Similarity	0.8333	NPC207617
Intermediate Similarity	0.8333	NPC137917
Intermediate Similarity	0.8333	NPC8431
Intermediate Similarity	0.8333	NPC237503
Intermediate Similarity	0.8318	NPC293512
Intermediate Similarity	0.8318	NPC283849
Intermediate Similarity	0.8305	NPC471407
Intermediate Similarity	0.8304	NPC309433
Intermediate Similarity	0.8304	NPC477252
Intermediate Similarity	0.8291	NPC152091
Intermediate Similarity	0.8286	NPC223834
Intermediate Similarity	0.8286	NPC22388
Intermediate Similarity	0.8276	NPC248202
Intermediate Similarity	0.8276	NPC473474
Intermediate Similarity	0.8276	NPC318135
Intermediate Similarity	0.8273	NPC233003
Intermediate Similarity	0.8269	NPC469942
Intermediate Similarity	0.8269	NPC282669
Intermediate Similarity	0.8257	NPC476884
Intermediate Similarity	0.8257	NPC274507
Intermediate Similarity	0.8257	NPC108709
Intermediate Similarity	0.8257	NPC59804
Intermediate Similarity	0.8257	NPC476886
Intermediate Similarity	0.8257	NPC174679
Intermediate Similarity	0.8257	NPC29069
Intermediate Similarity	0.8257	NPC110139
Intermediate Similarity	0.8257	NPC475296
Intermediate Similarity	0.8257	NPC199457
Intermediate Similarity	0.8257	NPC127056
Intermediate Similarity	0.8257	NPC474589
Intermediate Similarity	0.8257	NPC75747
Intermediate Similarity	0.8257	NPC476882
Intermediate Similarity	0.8257	NPC476883
Intermediate Similarity	0.8257	NPC476885
Intermediate Similarity	0.8257	NPC136877
Intermediate Similarity	0.8257	NPC56713
Intermediate Similarity	0.8257	NPC476887
Intermediate Similarity	0.8257	NPC7870
Intermediate Similarity	0.8257	NPC68419
Intermediate Similarity	0.8257	NPC164194
Intermediate Similarity	0.8257	NPC279554
Intermediate Similarity	0.8257	NPC220984
Intermediate Similarity	0.8257	NPC269095
Intermediate Similarity	0.8257	NPC102914
Intermediate Similarity	0.8257	NPC476881
Intermediate Similarity	0.8257	NPC78046
Intermediate Similarity	0.8257	NPC476880
Intermediate Similarity	0.8257	NPC270667
Intermediate Similarity	0.8257	NPC106760
Intermediate Similarity	0.8257	NPC90856
Intermediate Similarity	0.8246	NPC129393
Intermediate Similarity	0.8246	NPC470312
Intermediate Similarity	0.8241	NPC177246
Intermediate Similarity	0.8241	NPC476123
Intermediate Similarity	0.8241	NPC284807
Intermediate Similarity	0.8241	NPC28198
Intermediate Similarity	0.8235	NPC241008
Intermediate Similarity	0.8235	NPC173347
Intermediate Similarity	0.823	NPC473617
Intermediate Similarity	0.823	NPC473828
Intermediate Similarity	0.823	NPC45475
Intermediate Similarity	0.8224	NPC474569
Intermediate Similarity	0.8224	NPC473923
Intermediate Similarity	0.8224	NPC242748
Intermediate Similarity	0.8224	NPC181845
Intermediate Similarity	0.8224	NPC473476
Intermediate Similarity	0.8224	NPC26798
Intermediate Similarity	0.8218	NPC470923
Intermediate Similarity	0.8205	NPC469750
Intermediate Similarity	0.8205	NPC250556
Intermediate Similarity	0.82	NPC219495
Intermediate Similarity	0.8198	NPC471627
Intermediate Similarity	0.8198	NPC194100
Intermediate Similarity	0.8198	NPC471173
Intermediate Similarity	0.819	NPC470434
Intermediate Similarity	0.819	NPC285231
Intermediate Similarity	0.819	NPC256983
Intermediate Similarity	0.819	NPC267510
Intermediate Similarity	0.819	NPC21568
Intermediate Similarity	0.8182	NPC179434
Intermediate Similarity	0.8182	NPC164419
Intermediate Similarity	0.8182	NPC108748

Drug Structure

NPD6412 OpenBabel08211709092D 36 40 0 0 1 0 0 0 0 0999 V2000 1.6661 1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 -1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 2.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 2.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -2.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8482 -0.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6969 0.9803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7618 -1.5640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8487 -0.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4895 -0.9092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2863 0.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3553 0.3512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6276 -0.3036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5455 1.4703 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 -4.8960 -2.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 2.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4205 -1.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 0.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 1.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 -1.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6237 -2.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 -0.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 1.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8798 1.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 26 1 0 0 0 0 13 24 1 0 0 0 0 14 27 2 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 25 1 6 0 0 0 17 24 1 6 0 0 0 18 12 1 6 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 25 1 6 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 1 0 0 0 21 22 1 0 0 0 0 21 29 1 6 0 0 0 22 23 1 0 0 0 0 22 30 1 1 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 1 1 6 0 0 0 25 2 1 6 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011002
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	450.26
ALogP	-1.4854
MLogP	3.44
XLogP	2.527
HDA	7
HBD	4
Rotatable Bonds	9
TPSA	116.45
RO5 Violation	0