NPASS drugs

Drug Information

Drug ID:	NPD7521
Drug Name:	Testosterone Undecanoate
Molecular Formula:	C30H48O3
Canonical SMILES:	CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1
Standard InCHIKey:	UDSFVOAUHKGBEK-CNQKSJKFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7521

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	137
0.1-0.2	786
0.2-0.3	3431
0.3-0.4	9541
0.4-0.5	6467
0.5-0.6	4091
0.6-0.7	4167
0.7-0.8	2004
0.8-0.85	229
0.85-0.9	34
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	1.0	NPC195640
High Similarity	0.9875	NPC323765
High Similarity	0.9286	NPC28227
High Similarity	0.8966	NPC218301
High Similarity	0.8953	NPC305039
High Similarity	0.8929	NPC470223
High Similarity	0.8875	NPC472300
High Similarity	0.8824	NPC264127
High Similarity	0.881	NPC329043
High Similarity	0.881	NPC321187
High Similarity	0.881	NPC161423
High Similarity	0.881	NPC58841
High Similarity	0.881	NPC227064
High Similarity	0.8795	NPC100297
High Similarity	0.8764	NPC294266
High Similarity	0.875	NPC154101
High Similarity	0.8667	NPC469599
High Similarity	0.8636	NPC475965
High Similarity	0.8636	NPC474842
High Similarity	0.8621	NPC472220
High Similarity	0.8621	NPC97884
High Similarity	0.8588	NPC85774
High Similarity	0.8588	NPC82902
High Similarity	0.8588	NPC214043
High Similarity	0.8588	NPC100391
High Similarity	0.8587	NPC176845
High Similarity	0.8571	NPC322063
High Similarity	0.8571	NPC327969
High Similarity	0.8571	NPC58052
High Similarity	0.8571	NPC111684
High Similarity	0.8571	NPC321289
High Similarity	0.8571	NPC320514
High Similarity	0.8523	NPC477943
High Similarity	0.8523	NPC474570
High Similarity	0.8511	NPC308351
High Similarity	0.8511	NPC271266
High Similarity	0.8511	NPC22388
Intermediate Similarity	0.8488	NPC29447
Intermediate Similarity	0.8488	NPC474218
Intermediate Similarity	0.8478	NPC187159
Intermediate Similarity	0.8478	NPC475894
Intermediate Similarity	0.8471	NPC470046
Intermediate Similarity	0.8471	NPC470047
Intermediate Similarity	0.8452	NPC147066
Intermediate Similarity	0.8452	NPC475665
Intermediate Similarity	0.8452	NPC474955
Intermediate Similarity	0.8452	NPC477372
Intermediate Similarity	0.8444	NPC79117
Intermediate Similarity	0.8434	NPC44083
Intermediate Similarity	0.8434	NPC471475
Intermediate Similarity	0.8434	NPC153987
Intermediate Similarity	0.8427	NPC471896
Intermediate Similarity	0.8421	NPC36321
Intermediate Similarity	0.8409	NPC474845
Intermediate Similarity	0.8404	NPC99411
Intermediate Similarity	0.8391	NPC31564
Intermediate Similarity	0.8391	NPC469994
Intermediate Similarity	0.8391	NPC145879
Intermediate Similarity	0.8391	NPC470050
Intermediate Similarity	0.8391	NPC470051
Intermediate Similarity	0.8391	NPC327115
Intermediate Similarity	0.8391	NPC155011
Intermediate Similarity	0.8391	NPC474733
Intermediate Similarity	0.8391	NPC474732
Intermediate Similarity	0.8391	NPC474778
Intermediate Similarity	0.8387	NPC153792
Intermediate Similarity	0.8387	NPC271387
Intermediate Similarity	0.8372	NPC320801
Intermediate Similarity	0.8372	NPC473246
Intermediate Similarity	0.8372	NPC109512
Intermediate Similarity	0.8372	NPC312660
Intermediate Similarity	0.8353	NPC142683
Intermediate Similarity	0.8353	NPC240302
Intermediate Similarity	0.8353	NPC193347
Intermediate Similarity	0.8352	NPC473431
Intermediate Similarity	0.8352	NPC56525
Intermediate Similarity	0.8352	NPC471078
Intermediate Similarity	0.8352	NPC473435
Intermediate Similarity	0.8352	NPC473280
Intermediate Similarity	0.8333	NPC164835
Intermediate Similarity	0.8333	NPC235889
Intermediate Similarity	0.8333	NPC267517
Intermediate Similarity	0.8333	NPC474956
Intermediate Similarity	0.8333	NPC228669
Intermediate Similarity	0.8315	NPC54689
Intermediate Similarity	0.8315	NPC476733
Intermediate Similarity	0.8315	NPC215029
Intermediate Similarity	0.8315	NPC177141
Intermediate Similarity	0.8313	NPC469996
Intermediate Similarity	0.8313	NPC4827
Intermediate Similarity	0.8295	NPC317590
Intermediate Similarity	0.8295	NPC142361
Intermediate Similarity	0.8295	NPC96496
Intermediate Similarity	0.8295	NPC474684
Intermediate Similarity	0.8295	NPC167877
Intermediate Similarity	0.8295	NPC58063
Intermediate Similarity	0.8295	NPC136948
Intermediate Similarity	0.8295	NPC475740
Intermediate Similarity	0.828	NPC151488
Intermediate Similarity	0.828	NPC23680
Intermediate Similarity	0.828	NPC57416
Intermediate Similarity	0.828	NPC107243
Intermediate Similarity	0.8276	NPC469948
Intermediate Similarity	0.8276	NPC470574
Intermediate Similarity	0.8276	NPC2709
Intermediate Similarity	0.8276	NPC189311
Intermediate Similarity	0.8272	NPC166797
Intermediate Similarity	0.8261	NPC33473
Intermediate Similarity	0.8256	NPC170862
Intermediate Similarity	0.8256	NPC271784
Intermediate Similarity	0.8256	NPC193198
Intermediate Similarity	0.8247	NPC181265
Intermediate Similarity	0.8247	NPC470267
Intermediate Similarity	0.8242	NPC470224
Intermediate Similarity	0.8242	NPC152897
Intermediate Similarity	0.8242	NPC470375
Intermediate Similarity	0.8242	NPC474185
Intermediate Similarity	0.8242	NPC66429
Intermediate Similarity	0.8242	NPC470376
Intermediate Similarity	0.8235	NPC471898
Intermediate Similarity	0.8235	NPC278459
Intermediate Similarity	0.8235	NPC201912
Intermediate Similarity	0.8235	NPC38350
Intermediate Similarity	0.8222	NPC175628
Intermediate Similarity	0.8222	NPC8062
Intermediate Similarity	0.8222	NPC148414
Intermediate Similarity	0.8222	NPC111585
Intermediate Similarity	0.8222	NPC273199
Intermediate Similarity	0.8222	NPC328141
Intermediate Similarity	0.8214	NPC476177
Intermediate Similarity	0.8214	NPC477371
Intermediate Similarity	0.8211	NPC474327
Intermediate Similarity	0.8211	NPC310981
Intermediate Similarity	0.8202	NPC328313
Intermediate Similarity	0.8202	NPC80335
Intermediate Similarity	0.8202	NPC294480
Intermediate Similarity	0.8193	NPC165711
Intermediate Similarity	0.8191	NPC197386
Intermediate Similarity	0.8191	NPC235464
Intermediate Similarity	0.8191	NPC166745
Intermediate Similarity	0.8191	NPC471582
Intermediate Similarity	0.8182	NPC325594
Intermediate Similarity	0.8182	NPC9892
Intermediate Similarity	0.8182	NPC10005
Intermediate Similarity	0.8182	NPC220478
Intermediate Similarity	0.8182	NPC91525
Intermediate Similarity	0.8182	NPC329943
Intermediate Similarity	0.8172	NPC151725
Intermediate Similarity	0.8172	NPC42042
Intermediate Similarity	0.8172	NPC106425
Intermediate Similarity	0.8172	NPC122324
Intermediate Similarity	0.8163	NPC220974
Intermediate Similarity	0.8161	NPC144258
Intermediate Similarity	0.8161	NPC237712
Intermediate Similarity	0.8161	NPC165064
Intermediate Similarity	0.8161	NPC59453
Intermediate Similarity	0.8161	NPC221758
Intermediate Similarity	0.8152	NPC472223
Intermediate Similarity	0.8152	NPC74751
Intermediate Similarity	0.8152	NPC472224
Intermediate Similarity	0.8152	NPC124207
Intermediate Similarity	0.8152	NPC111015
Intermediate Similarity	0.8152	NPC159410
Intermediate Similarity	0.814	NPC260956
Intermediate Similarity	0.814	NPC328351
Intermediate Similarity	0.814	NPC151519
Intermediate Similarity	0.8132	NPC26888
Intermediate Similarity	0.8132	NPC190442
Intermediate Similarity	0.8132	NPC150383
Intermediate Similarity	0.8125	NPC473928
Intermediate Similarity	0.8118	NPC2482
Intermediate Similarity	0.8111	NPC326627
Intermediate Similarity	0.8111	NPC310010
Intermediate Similarity	0.8111	NPC186688
Intermediate Similarity	0.8111	NPC474679
Intermediate Similarity	0.8111	NPC26959
Intermediate Similarity	0.8111	NPC469546
Intermediate Similarity	0.8111	NPC309603
Intermediate Similarity	0.8111	NPC474889
Intermediate Similarity	0.8111	NPC1015
Intermediate Similarity	0.8111	NPC50070
Intermediate Similarity	0.8111	NPC2983
Intermediate Similarity	0.8111	NPC262043
Intermediate Similarity	0.8111	NPC475921
Intermediate Similarity	0.8111	NPC76879
Intermediate Similarity	0.8111	NPC31985
Intermediate Similarity	0.8111	NPC473999
Intermediate Similarity	0.8111	NPC268406
Intermediate Similarity	0.8111	NPC474704
Intermediate Similarity	0.8105	NPC218383
Intermediate Similarity	0.8095	NPC35574
Intermediate Similarity	0.8095	NPC63020
Intermediate Similarity	0.809	NPC233836
Intermediate Similarity	0.809	NPC187376
Intermediate Similarity	0.809	NPC159046
Intermediate Similarity	0.809	NPC46912
Intermediate Similarity	0.809	NPC162107
Intermediate Similarity	0.809	NPC93778
Intermediate Similarity	0.809	NPC312215
Intermediate Similarity	0.8085	NPC292133

Drug Structure

NPD7521 OpenBabel08211712022D 33 36 0 0 1 0 0 0 0 0999 V2000 -9.4949 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5395 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8864 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9309 1.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2778 1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3224 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 2.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 2.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -2.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 -2.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -1.4657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6937 -0.9766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8469 0.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8029 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -1.4652 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 5.1108 -2.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 0.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 1.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 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 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 31 2 0 0 0 0 24 14 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 30 1 6 0 0 0 26 29 1 6 0 0 0 27 30 1 6 0 0 0 27 33 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 2 1 6 0 0 0 30 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001587
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65157
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.36
ALogP	-1.5872
MLogP	4.43
XLogP	9.18
HDA	3
HBD	0
Rotatable Bonds	14
TPSA	43.37
RO5 Violation	2