NPASS drugs

Drug Information

Drug ID:	NPD7094
Drug Name:	testosterone phenylpropionate
Molecular Formula:	C28H36O3
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)CCc1ccccc1
Standard InCHI:	InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1
Standard InCHIKey:	HHSXYDOROIURIP-FEZCWRLCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7094

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	175
0.1-0.2	843
0.2-0.3	1255
0.3-0.4	3593
0.4-0.5	8487
0.5-0.6	13000
0.6-0.7	3073
0.7-0.8	453
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.8348	NPC9274
Intermediate Similarity	0.8318	NPC221825
Intermediate Similarity	0.8198	NPC85560
Intermediate Similarity	0.8198	NPC244933
Intermediate Similarity	0.8158	NPC280789
Intermediate Similarity	0.8131	NPC226041
Intermediate Similarity	0.8087	NPC469547
Intermediate Similarity	0.8073	NPC264728
Intermediate Similarity	0.8067	NPC202015
Intermediate Similarity	0.8051	NPC152812
Intermediate Similarity	0.8051	NPC61651
Intermediate Similarity	0.7982	NPC7435
Intermediate Similarity	0.7969	NPC203486
Intermediate Similarity	0.7969	NPC4242
Intermediate Similarity	0.7969	NPC471911
Intermediate Similarity	0.7965	NPC470007
Intermediate Similarity	0.7937	NPC475138
Intermediate Similarity	0.7931	NPC306977
Intermediate Similarity	0.7931	NPC287055
Intermediate Similarity	0.7931	NPC206414
Intermediate Similarity	0.7931	NPC242957
Intermediate Similarity	0.7909	NPC133809
Intermediate Similarity	0.7909	NPC136810
Intermediate Similarity	0.7909	NPC128248
Intermediate Similarity	0.789	NPC120393
Intermediate Similarity	0.7886	NPC469742
Intermediate Similarity	0.7876	NPC94751
Intermediate Similarity	0.7876	NPC142326
Intermediate Similarity	0.7874	NPC72915
Intermediate Similarity	0.7863	NPC294458
Intermediate Similarity	0.784	NPC171007
Intermediate Similarity	0.784	NPC190849
Intermediate Similarity	0.7812	NPC475493
Intermediate Similarity	0.7807	NPC21929
Intermediate Similarity	0.7798	NPC469891
Intermediate Similarity	0.7798	NPC469890
Intermediate Similarity	0.7798	NPC469892
Intermediate Similarity	0.7788	NPC471186
Intermediate Similarity	0.7778	NPC470253
Intermediate Similarity	0.7778	NPC93287
Intermediate Similarity	0.776	NPC470818
Intermediate Similarity	0.7759	NPC265513
Intermediate Similarity	0.7752	NPC472656
Intermediate Similarity	0.775	NPC45794
Intermediate Similarity	0.7748	NPC225079
Intermediate Similarity	0.7742	NPC328107
Intermediate Similarity	0.7734	NPC470278
Intermediate Similarity	0.7734	NPC472361
Intermediate Similarity	0.7731	NPC260886
Intermediate Similarity	0.7706	NPC469893
Intermediate Similarity	0.7698	NPC473423
Intermediate Similarity	0.7698	NPC473220
Intermediate Similarity	0.7698	NPC470753
Intermediate Similarity	0.7692	NPC195640
Intermediate Similarity	0.7692	NPC329913
Intermediate Similarity	0.7692	NPC126516
Intermediate Similarity	0.7669	NPC473440
Intermediate Similarity	0.7642	NPC50872
Intermediate Similarity	0.7638	NPC195224
Intermediate Similarity	0.7627	NPC477475
Intermediate Similarity	0.7627	NPC477476
Intermediate Similarity	0.7619	NPC473082
Intermediate Similarity	0.7619	NPC470765
Intermediate Similarity	0.7615	NPC159811
Intermediate Similarity	0.7615	NPC472437
Intermediate Similarity	0.7603	NPC268930
Intermediate Similarity	0.7603	NPC84129
Intermediate Similarity	0.76	NPC8990
Intermediate Similarity	0.76	NPC140118
Intermediate Similarity	0.76	NPC325740
Intermediate Similarity	0.76	NPC12881
Intermediate Similarity	0.7596	NPC323765
Intermediate Similarity	0.7593	NPC475057
Intermediate Similarity	0.7589	NPC476993
Intermediate Similarity	0.7578	NPC225103
Intermediate Similarity	0.757	NPC84288
Intermediate Similarity	0.7565	NPC472699
Intermediate Similarity	0.7565	NPC472700
Intermediate Similarity	0.7563	NPC471721
Intermediate Similarity	0.7561	NPC474222
Intermediate Similarity	0.7561	NPC472679
Intermediate Similarity	0.7561	NPC470585
Intermediate Similarity	0.7561	NPC475804
Intermediate Similarity	0.7561	NPC475827
Intermediate Similarity	0.7561	NPC474223
Intermediate Similarity	0.7561	NPC472680
Intermediate Similarity	0.7561	NPC473243
Intermediate Similarity	0.7557	NPC48929
Intermediate Similarity	0.7556	NPC475135
Intermediate Similarity	0.7544	NPC329282
Intermediate Similarity	0.7542	NPC471189
Intermediate Similarity	0.7542	NPC218855
Intermediate Similarity	0.7542	NPC471188
Intermediate Similarity	0.7541	NPC472698
Intermediate Similarity	0.7541	NPC472697
Intermediate Similarity	0.754	NPC472694
Intermediate Similarity	0.754	NPC477369
Intermediate Similarity	0.754	NPC472693
Intermediate Similarity	0.7519	NPC473443
Intermediate Similarity	0.7519	NPC472388
Intermediate Similarity	0.7519	NPC147561
Intermediate Similarity	0.75	NPC221275
Intermediate Similarity	0.75	NPC475023
Intermediate Similarity	0.75	NPC115797
Intermediate Similarity	0.75	NPC217111
Intermediate Similarity	0.75	NPC475059
Intermediate Similarity	0.75	NPC478162
Intermediate Similarity	0.75	NPC472695
Intermediate Similarity	0.75	NPC215419
Intermediate Similarity	0.75	NPC472683
Intermediate Similarity	0.75	NPC473869
Intermediate Similarity	0.75	NPC472696
Intermediate Similarity	0.75	NPC472701
Intermediate Similarity	0.75	NPC478165
Intermediate Similarity	0.75	NPC51448
Intermediate Similarity	0.748	NPC275576
Intermediate Similarity	0.748	NPC294050
Intermediate Similarity	0.748	NPC477366
Intermediate Similarity	0.748	NPC470814
Intermediate Similarity	0.748	NPC476599
Intermediate Similarity	0.748	NPC470816
Intermediate Similarity	0.748	NPC328997
Intermediate Similarity	0.7479	NPC128368
Intermediate Similarity	0.7477	NPC298115
Intermediate Similarity	0.7477	NPC231591
Intermediate Similarity	0.7477	NPC239185
Intermediate Similarity	0.7462	NPC472418
Intermediate Similarity	0.746	NPC318067
Intermediate Similarity	0.746	NPC477362
Intermediate Similarity	0.7458	NPC475002
Intermediate Similarity	0.7458	NPC95126
Intermediate Similarity	0.7456	NPC471829
Intermediate Similarity	0.7456	NPC475939
Intermediate Similarity	0.7456	NPC472691
Intermediate Similarity	0.7456	NPC474866
Intermediate Similarity	0.744	NPC473749
Intermediate Similarity	0.7436	NPC470252
Intermediate Similarity	0.7429	NPC475710
Intermediate Similarity	0.7426	NPC472236
Intermediate Similarity	0.7426	NPC472235
Intermediate Similarity	0.7426	NPC63737
Intermediate Similarity	0.7422	NPC48992
Intermediate Similarity	0.7422	NPC470648
Intermediate Similarity	0.7422	NPC169913
Intermediate Similarity	0.7422	NPC477357
Intermediate Similarity	0.7422	NPC477365
Intermediate Similarity	0.7422	NPC146239
Intermediate Similarity	0.7419	NPC238861
Intermediate Similarity	0.7419	NPC77000
Intermediate Similarity	0.7417	NPC326664
Intermediate Similarity	0.7417	NPC241851
Intermediate Similarity	0.7417	NPC130591
Intermediate Similarity	0.7417	NPC234637
Intermediate Similarity	0.7414	NPC37914
Intermediate Similarity	0.7414	NPC329705
Intermediate Similarity	0.7414	NPC474111
Intermediate Similarity	0.7411	NPC145052
Intermediate Similarity	0.7411	NPC134882
Intermediate Similarity	0.7407	NPC475400
Intermediate Similarity	0.7407	NPC248287
Intermediate Similarity	0.7407	NPC234548
Intermediate Similarity	0.7405	NPC80599
Intermediate Similarity	0.7405	NPC209851
Intermediate Similarity	0.7405	NPC472394
Intermediate Similarity	0.7405	NPC471880
Intermediate Similarity	0.7402	NPC473083
Intermediate Similarity	0.7398	NPC89324
Intermediate Similarity	0.7388	NPC262324
Intermediate Similarity	0.7388	NPC475373
Intermediate Similarity	0.7387	NPC219573
Intermediate Similarity	0.7387	NPC185208
Intermediate Similarity	0.7381	NPC474159
Intermediate Similarity	0.7381	NPC474254
Intermediate Similarity	0.7377	NPC242764
Intermediate Similarity	0.7377	NPC470820
Intermediate Similarity	0.7377	NPC212891
Intermediate Similarity	0.7377	NPC105141
Intermediate Similarity	0.7368	NPC471864
Intermediate Similarity	0.7364	NPC477370
Intermediate Similarity	0.7364	NPC316553
Intermediate Similarity	0.7364	NPC472678
Intermediate Similarity	0.736	NPC476234
Intermediate Similarity	0.736	NPC311175
Intermediate Similarity	0.736	NPC37641
Intermediate Similarity	0.735	NPC112903
Intermediate Similarity	0.7345	NPC476042
Intermediate Similarity	0.7344	NPC477363
Intermediate Similarity	0.7344	NPC470649
Intermediate Similarity	0.7344	NPC478107
Intermediate Similarity	0.7344	NPC137416
Intermediate Similarity	0.7339	NPC218301
Intermediate Similarity	0.7339	NPC476645
Intermediate Similarity	0.7339	NPC204784
Intermediate Similarity	0.7339	NPC472708
Intermediate Similarity	0.7339	NPC125226
Intermediate Similarity	0.7333	NPC471481
Intermediate Similarity	0.7333	NPC472395
Intermediate Similarity	0.7333	NPC472371
Intermediate Similarity	0.7328	NPC321670
Intermediate Similarity	0.7323	NPC85511

Drug Structure

NPD7094 OpenBabel08211711362D 31 35 0 0 1 0 0 0 0 0999 V2000 1.6611 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 3.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 3.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 2.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9528 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 -3.3453 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 1.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8456 -0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6918 0.9774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8461 -0.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6197 -0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 1.4659 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 5.1064 2.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 -1.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 27 1 0 0 0 0 21 29 2 0 0 0 0 22 10 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 6 0 0 0 24 27 1 6 0 0 0 25 28 1 6 0 0 0 25 31 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 1 1 6 0 0 0 28 2 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	7628
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	420.27
ALogP	0.7279
MLogP	4.21
XLogP	8.104
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	43.37
RO5 Violation	1