NPASS drugs

Drug Information

Drug ID:	NPD3666
Drug Name:	Testosterone
Molecular Formula:	C19H28O2
Canonical SMILES:	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
Standard InCHI:	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Standard InCHIKey:	MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3666

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	107
0.1-0.2	684
0.2-0.3	3265
0.3-0.4	9445
0.4-0.5	7057
0.5-0.6	4161
0.6-0.7	3786
0.7-0.8	1963
0.8-0.85	309
0.85-0.9	76
0.9-0.95	28
0.95-1	9

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	NPC329043
High Similarity	1.0	NPC227064
High Similarity	1.0	NPC58841
High Similarity	1.0	NPC321187
High Similarity	1.0	NPC161423
High Similarity	0.9506	NPC327115
High Similarity	0.95	NPC214043
High Similarity	0.95	NPC82902
High Similarity	0.95	NPC85774
High Similarity	0.9398	NPC477943
High Similarity	0.9383	NPC474218
High Similarity	0.9268	NPC474733
High Similarity	0.9268	NPC145879
High Similarity	0.9268	NPC474732
High Similarity	0.9268	NPC474778
High Similarity	0.9268	NPC31564
High Similarity	0.9268	NPC469994
High Similarity	0.9259	NPC237712
High Similarity	0.9259	NPC473246
High Similarity	0.925	NPC193347
High Similarity	0.925	NPC151519
High Similarity	0.9167	NPC310010
High Similarity	0.9167	NPC326627
High Similarity	0.9157	NPC475740
High Similarity	0.9157	NPC317590
High Similarity	0.9157	NPC58063
High Similarity	0.9146	NPC469948
High Similarity	0.9146	NPC470574
High Similarity	0.9125	NPC6434
High Similarity	0.9048	NPC328539
High Similarity	0.9048	NPC328313
High Similarity	0.9036	NPC20688
High Similarity	0.9024	NPC59453
High Similarity	0.9024	NPC144258
High Similarity	0.9024	NPC221758
High Similarity	0.9	NPC2482
High Similarity	0.9	NPC472478
High Similarity	0.8966	NPC111015
High Similarity	0.8941	NPC76879
High Similarity	0.8941	NPC309603
High Similarity	0.8941	NPC26959
High Similarity	0.8941	NPC186688
High Similarity	0.8941	NPC473999
High Similarity	0.8941	NPC1015
High Similarity	0.8941	NPC268406
High Similarity	0.8941	NPC31985
High Similarity	0.8941	NPC2983
High Similarity	0.8929	NPC136548
High Similarity	0.8929	NPC93778
High Similarity	0.8916	NPC471224
High Similarity	0.8916	NPC323765
High Similarity	0.8889	NPC121984
High Similarity	0.8851	NPC233118
High Similarity	0.8851	NPC250575
High Similarity	0.8837	NPC320026
High Similarity	0.8837	NPC48010
High Similarity	0.8837	NPC171441
High Similarity	0.8824	NPC471722
High Similarity	0.881	NPC72133
High Similarity	0.881	NPC195640
High Similarity	0.881	NPC222613
High Similarity	0.881	NPC475022
High Similarity	0.881	NPC51014
High Similarity	0.881	NPC118648
High Similarity	0.8795	NPC472265
High Similarity	0.8736	NPC272746
High Similarity	0.8736	NPC168027
High Similarity	0.8736	NPC473998
High Similarity	0.8736	NPC475806
High Similarity	0.8736	NPC154101
High Similarity	0.8736	NPC185936
High Similarity	0.8721	NPC275740
High Similarity	0.8721	NPC119416
High Similarity	0.8721	NPC86319
High Similarity	0.8706	NPC472484
High Similarity	0.8706	NPC472481
High Similarity	0.8706	NPC90652
High Similarity	0.8706	NPC141292
High Similarity	0.8706	NPC472482
High Similarity	0.869	NPC474083
High Similarity	0.8667	NPC18509
High Similarity	0.8659	NPC136150
High Similarity	0.8652	NPC472932
High Similarity	0.8642	NPC472490
High Similarity	0.8636	NPC109305
High Similarity	0.8636	NPC474736
High Similarity	0.8636	NPC475255
High Similarity	0.8625	NPC197659
High Similarity	0.8621	NPC85173
High Similarity	0.8621	NPC69622
High Similarity	0.8621	NPC126993
High Similarity	0.8621	NPC191684
High Similarity	0.8605	NPC143767
High Similarity	0.8605	NPC292491
High Similarity	0.8605	NPC310752
High Similarity	0.8605	NPC470417
High Similarity	0.8605	NPC131470
High Similarity	0.8588	NPC155011
High Similarity	0.8588	NPC473168
High Similarity	0.8588	NPC94666
High Similarity	0.8571	NPC33913
High Similarity	0.8554	NPC320514
High Similarity	0.8539	NPC196485
High Similarity	0.8539	NPC245972
High Similarity	0.8539	NPC8993
High Similarity	0.8523	NPC131872
High Similarity	0.8523	NPC19114
High Similarity	0.8519	NPC82635
High Similarity	0.8506	NPC54689
High Similarity	0.8506	NPC32830
High Similarity	0.8506	NPC474245
High Similarity	0.85	NPC263582
High Similarity	0.85	NPC96319
Intermediate Similarity	0.8488	NPC96496
Intermediate Similarity	0.8488	NPC474684
Intermediate Similarity	0.8488	NPC142361
Intermediate Similarity	0.8478	NPC154072
Intermediate Similarity	0.8478	NPC144956
Intermediate Similarity	0.8471	NPC197823
Intermediate Similarity	0.8471	NPC29447
Intermediate Similarity	0.8471	NPC476426
Intermediate Similarity	0.8452	NPC278648
Intermediate Similarity	0.8452	NPC476082
Intermediate Similarity	0.8444	NPC271195
Intermediate Similarity	0.8444	NPC469599
Intermediate Similarity	0.8434	NPC14151
Intermediate Similarity	0.8434	NPC477372
Intermediate Similarity	0.8434	NPC116797
Intermediate Similarity	0.8434	NPC147066
Intermediate Similarity	0.8434	NPC3915
Intermediate Similarity	0.8427	NPC69454
Intermediate Similarity	0.8427	NPC66429
Intermediate Similarity	0.8427	NPC472930
Intermediate Similarity	0.8427	NPC152897
Intermediate Similarity	0.8427	NPC12722
Intermediate Similarity	0.8427	NPC470376
Intermediate Similarity	0.8427	NPC472942
Intermediate Similarity	0.8427	NPC470375
Intermediate Similarity	0.8427	NPC474807
Intermediate Similarity	0.8415	NPC308038
Intermediate Similarity	0.8415	NPC229204
Intermediate Similarity	0.8415	NPC474113
Intermediate Similarity	0.8415	NPC215843
Intermediate Similarity	0.8409	NPC129913
Intermediate Similarity	0.8409	NPC183283
Intermediate Similarity	0.8395	NPC106078
Intermediate Similarity	0.8395	NPC165711
Intermediate Similarity	0.8391	NPC474677
Intermediate Similarity	0.8391	NPC53911
Intermediate Similarity	0.8391	NPC472483
Intermediate Similarity	0.8391	NPC471724
Intermediate Similarity	0.8391	NPC193360
Intermediate Similarity	0.8391	NPC472802
Intermediate Similarity	0.8375	NPC114236
Intermediate Similarity	0.8372	NPC472985
Intermediate Similarity	0.8372	NPC89077
Intermediate Similarity	0.8372	NPC158393
Intermediate Similarity	0.8372	NPC194417
Intermediate Similarity	0.8372	NPC94755
Intermediate Similarity	0.8372	NPC472986
Intermediate Similarity	0.837	NPC235464
Intermediate Similarity	0.837	NPC197386
Intermediate Similarity	0.837	NPC147954
Intermediate Similarity	0.837	NPC166745
Intermediate Similarity	0.8353	NPC165064
Intermediate Similarity	0.8353	NPC25833
Intermediate Similarity	0.8353	NPC476412
Intermediate Similarity	0.8353	NPC472480
Intermediate Similarity	0.8353	NPC180834
Intermediate Similarity	0.8352	NPC49371
Intermediate Similarity	0.8352	NPC192428
Intermediate Similarity	0.8333	NPC103486
Intermediate Similarity	0.8333	NPC328351
Intermediate Similarity	0.8333	NPC46881
Intermediate Similarity	0.8333	NPC473172
Intermediate Similarity	0.8333	NPC212083
Intermediate Similarity	0.8333	NPC48362
Intermediate Similarity	0.8333	NPC310989
Intermediate Similarity	0.8315	NPC155304
Intermediate Similarity	0.8315	NPC63748
Intermediate Similarity	0.8315	NPC262870
Intermediate Similarity	0.8315	NPC233116
Intermediate Similarity	0.8313	NPC476809
Intermediate Similarity	0.8313	NPC172013
Intermediate Similarity	0.8313	NPC45495
Intermediate Similarity	0.8298	NPC87351
Intermediate Similarity	0.8298	NPC477915
Intermediate Similarity	0.8295	NPC476733
Intermediate Similarity	0.8295	NPC475921
Intermediate Similarity	0.8295	NPC472971
Intermediate Similarity	0.8295	NPC215029
Intermediate Similarity	0.8295	NPC474704
Intermediate Similarity	0.8295	NPC472970
Intermediate Similarity	0.8295	NPC472477
Intermediate Similarity	0.8295	NPC472475
Intermediate Similarity	0.8293	NPC477522
Intermediate Similarity	0.8293	NPC62336
Intermediate Similarity	0.8293	NPC477514
Intermediate Similarity	0.828	NPC474720
Intermediate Similarity	0.8276	NPC233836

Drug Structure

NPD3666 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5145 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1901 -2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -1.4508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6765 -0.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8383 0.4836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5148 -1.4503 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 5.0589 -2.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 1.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 6 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000841; DIB014702
DrugBank	DB00624
ChEMBL	CHEMBL386630
IUPHAR/BPS	2858
PharmaGKB	PA451627
KEGG Drug	D00075
PubChem CID	6013
ChEBI	17347
CAS Number	58-22-0

Drug Properties

Molecular Weight	288.21
ALogP	0.2615
MLogP	3.33
XLogP	3.635
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0