NPASS drugs

Drug Information

Drug ID:	NPD6903
Drug Name:	Testosterone Cypionate
Molecular Formula:	C27H40O3
Canonical SMILES:	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC1CCCC1
Standard InCHI:	InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
Standard InCHIKey:	HPFVBGJFAYZEBE-ZLQWOROUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6903

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	142
0.1-0.2	818
0.2-0.3	3563
0.3-0.4	9864
0.4-0.5	6188
0.5-0.6	4206
0.6-0.7	4248
0.7-0.8	1696
0.8-0.85	147
0.85-0.9	15
0.9-0.95	1
0.95-1	2

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	0.9756	NPC195640
High Similarity	0.9634	NPC323765
High Similarity	0.9294	NPC28227
High Similarity	0.8941	NPC470223
High Similarity	0.8764	NPC218301
High Similarity	0.875	NPC305039
High Similarity	0.8659	NPC472300
High Similarity	0.8621	NPC264127
High Similarity	0.8605	NPC329043
High Similarity	0.8605	NPC58841
High Similarity	0.8605	NPC321187
High Similarity	0.8605	NPC161423
High Similarity	0.8605	NPC100391
High Similarity	0.8605	NPC227064
High Similarity	0.8588	NPC100297
High Similarity	0.8587	NPC322063
High Similarity	0.8571	NPC294266
High Similarity	0.8556	NPC154101
Intermediate Similarity	0.8495	NPC187159
Intermediate Similarity	0.8495	NPC475894
Intermediate Similarity	0.8478	NPC469599
Intermediate Similarity	0.8444	NPC475965
Intermediate Similarity	0.8444	NPC474842
Intermediate Similarity	0.8438	NPC36321
Intermediate Similarity	0.8427	NPC97884
Intermediate Similarity	0.8427	NPC472220
Intermediate Similarity	0.8409	NPC470050
Intermediate Similarity	0.8409	NPC470051
Intermediate Similarity	0.8404	NPC176845
Intermediate Similarity	0.8404	NPC153792
Intermediate Similarity	0.8404	NPC271387
Intermediate Similarity	0.8391	NPC82902
Intermediate Similarity	0.8391	NPC214043
Intermediate Similarity	0.8391	NPC85774
Intermediate Similarity	0.8387	NPC58052
Intermediate Similarity	0.8387	NPC111684
Intermediate Similarity	0.8372	NPC321289
Intermediate Similarity	0.8372	NPC327969
Intermediate Similarity	0.8372	NPC320514
Intermediate Similarity	0.837	NPC56525
Intermediate Similarity	0.8351	NPC228669
Intermediate Similarity	0.8351	NPC164835
Intermediate Similarity	0.8333	NPC477943
Intermediate Similarity	0.8333	NPC271266
Intermediate Similarity	0.8333	NPC474570
Intermediate Similarity	0.8333	NPC22388
Intermediate Similarity	0.8333	NPC308351
Intermediate Similarity	0.8315	NPC167877
Intermediate Similarity	0.8295	NPC474218
Intermediate Similarity	0.8295	NPC29447
Intermediate Similarity	0.8276	NPC470046
Intermediate Similarity	0.8276	NPC470047
Intermediate Similarity	0.8261	NPC470224
Intermediate Similarity	0.8261	NPC79117
Intermediate Similarity	0.8256	NPC474955
Intermediate Similarity	0.8256	NPC477372
Intermediate Similarity	0.8256	NPC475665
Intermediate Similarity	0.8256	NPC147066
Intermediate Similarity	0.8242	NPC471896
Intermediate Similarity	0.8242	NPC171441
Intermediate Similarity	0.8235	NPC153987
Intermediate Similarity	0.8235	NPC471475
Intermediate Similarity	0.8235	NPC44083
Intermediate Similarity	0.8229	NPC99411
Intermediate Similarity	0.8222	NPC474845
Intermediate Similarity	0.8202	NPC155011
Intermediate Similarity	0.8202	NPC474732
Intermediate Similarity	0.8202	NPC474778
Intermediate Similarity	0.8202	NPC474733
Intermediate Similarity	0.8202	NPC145879
Intermediate Similarity	0.8202	NPC31564
Intermediate Similarity	0.8202	NPC469994
Intermediate Similarity	0.8202	NPC327115
Intermediate Similarity	0.8182	NPC109512
Intermediate Similarity	0.8182	NPC473246
Intermediate Similarity	0.8182	NPC220974
Intermediate Similarity	0.8182	NPC312660
Intermediate Similarity	0.8182	NPC320801
Intermediate Similarity	0.8172	NPC472223
Intermediate Similarity	0.8172	NPC473431
Intermediate Similarity	0.8172	NPC472224
Intermediate Similarity	0.8172	NPC473280
Intermediate Similarity	0.8172	NPC473435
Intermediate Similarity	0.8172	NPC471078
Intermediate Similarity	0.8163	NPC235889
Intermediate Similarity	0.8161	NPC240302
Intermediate Similarity	0.8161	NPC193347
Intermediate Similarity	0.8161	NPC142683
Intermediate Similarity	0.8152	NPC150383
Intermediate Similarity	0.8152	NPC190442
Intermediate Similarity	0.814	NPC474956
Intermediate Similarity	0.814	NPC267517
Intermediate Similarity	0.8132	NPC177141
Intermediate Similarity	0.8132	NPC54689
Intermediate Similarity	0.8132	NPC215029
Intermediate Similarity	0.8132	NPC476733
Intermediate Similarity	0.8118	NPC469996
Intermediate Similarity	0.8118	NPC4827
Intermediate Similarity	0.8111	NPC96496
Intermediate Similarity	0.8111	NPC58063
Intermediate Similarity	0.8111	NPC474684
Intermediate Similarity	0.8111	NPC142361
Intermediate Similarity	0.8111	NPC317590
Intermediate Similarity	0.8111	NPC475740
Intermediate Similarity	0.8111	NPC136948
Intermediate Similarity	0.8105	NPC292133
Intermediate Similarity	0.8105	NPC23680
Intermediate Similarity	0.8105	NPC107243
Intermediate Similarity	0.8105	NPC151488
Intermediate Similarity	0.8105	NPC57416
Intermediate Similarity	0.809	NPC189311
Intermediate Similarity	0.809	NPC469948
Intermediate Similarity	0.809	NPC2709
Intermediate Similarity	0.809	NPC470574
Intermediate Similarity	0.8085	NPC33473
Intermediate Similarity	0.8081	NPC181265
Intermediate Similarity	0.8081	NPC469874
Intermediate Similarity	0.8081	NPC470267
Intermediate Similarity	0.8072	NPC166797
Intermediate Similarity	0.8068	NPC193198
Intermediate Similarity	0.8068	NPC170862
Intermediate Similarity	0.8068	NPC271784
Intermediate Similarity	0.8065	NPC475700
Intermediate Similarity	0.8065	NPC152897
Intermediate Similarity	0.8065	NPC470375
Intermediate Similarity	0.8065	NPC66429
Intermediate Similarity	0.8065	NPC474185
Intermediate Similarity	0.8065	NPC229976
Intermediate Similarity	0.8065	NPC470376
Intermediate Similarity	0.8061	NPC140723
Intermediate Similarity	0.8046	NPC278459
Intermediate Similarity	0.8046	NPC471898
Intermediate Similarity	0.8046	NPC201912
Intermediate Similarity	0.8046	NPC38350
Intermediate Similarity	0.8043	NPC148414
Intermediate Similarity	0.8043	NPC8062
Intermediate Similarity	0.8043	NPC273199
Intermediate Similarity	0.8043	NPC111585
Intermediate Similarity	0.8043	NPC175628
Intermediate Similarity	0.8043	NPC328141
Intermediate Similarity	0.8041	NPC474327
Intermediate Similarity	0.8041	NPC310981
Intermediate Similarity	0.8023	NPC477371
Intermediate Similarity	0.8023	NPC476177
Intermediate Similarity	0.8022	NPC80335
Intermediate Similarity	0.8022	NPC328313
Intermediate Similarity	0.8022	NPC294480
Intermediate Similarity	0.8022	NPC226863
Intermediate Similarity	0.8021	NPC471582
Intermediate Similarity	0.8021	NPC235464
Intermediate Similarity	0.8021	NPC166745
Intermediate Similarity	0.8021	NPC197386
Intermediate Similarity	0.8021	NPC252295
Intermediate Similarity	0.8	NPC9892
Intermediate Similarity	0.8	NPC122324
Intermediate Similarity	0.8	NPC151725
Intermediate Similarity	0.8	NPC165711
Intermediate Similarity	0.8	NPC91525
Intermediate Similarity	0.8	NPC220478
Intermediate Similarity	0.8	NPC80590
Intermediate Similarity	0.8	NPC42042
Intermediate Similarity	0.8	NPC325594
Intermediate Similarity	0.8	NPC329943
Intermediate Similarity	0.8	NPC106425
Intermediate Similarity	0.8	NPC10005
Intermediate Similarity	0.798	NPC255309
Intermediate Similarity	0.7979	NPC124207
Intermediate Similarity	0.7979	NPC111015
Intermediate Similarity	0.7979	NPC159410
Intermediate Similarity	0.7979	NPC74751
Intermediate Similarity	0.7978	NPC221758
Intermediate Similarity	0.7978	NPC237712
Intermediate Similarity	0.7978	NPC144258
Intermediate Similarity	0.7978	NPC59453
Intermediate Similarity	0.7978	NPC165064
Intermediate Similarity	0.7959	NPC473928
Intermediate Similarity	0.7957	NPC26888
Intermediate Similarity	0.7955	NPC260956
Intermediate Similarity	0.7955	NPC328351
Intermediate Similarity	0.7955	NPC151519
Intermediate Similarity	0.7938	NPC218383
Intermediate Similarity	0.7938	NPC201406
Intermediate Similarity	0.7935	NPC475921
Intermediate Similarity	0.7935	NPC76879
Intermediate Similarity	0.7935	NPC26959
Intermediate Similarity	0.7935	NPC469546
Intermediate Similarity	0.7935	NPC50070
Intermediate Similarity	0.7935	NPC474889
Intermediate Similarity	0.7935	NPC285982
Intermediate Similarity	0.7935	NPC326627
Intermediate Similarity	0.7935	NPC186688
Intermediate Similarity	0.7935	NPC1015
Intermediate Similarity	0.7935	NPC310010
Intermediate Similarity	0.7935	NPC474679
Intermediate Similarity	0.7935	NPC473999
Intermediate Similarity	0.7935	NPC262043
Intermediate Similarity	0.7935	NPC309603
Intermediate Similarity	0.7935	NPC31985
Intermediate Similarity	0.7935	NPC268406
Intermediate Similarity	0.7935	NPC474704

Drug Structure

NPD6903 OpenBabel08211710072D 30 34 0 0 1 0 0 0 0 0999 V2000 -1.6599 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 -0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 0.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 -2.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 -1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 -2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8450 0.4879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6906 -0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8455 0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5082 0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 -1.4649 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 -5.1028 -2.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 1.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 26 1 0 0 0 0 20 28 2 0 0 0 0 21 9 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 27 1 6 0 0 0 23 26 1 6 0 0 0 24 27 1 6 0 0 0 24 30 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 1 1 6 0 0 0 27 2 1 6 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	412.30
ALogP	0.5502
MLogP	4.1
XLogP	7.072
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	43.37
RO5 Violation	1