NPASS drugs

Drug Information

Drug ID:	NPD3668
Drug Name:	dehydroepiandrosterone sulfate
Molecular Formula:	C19H28O5S
Canonical SMILES:	O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O
Standard InCHI:	InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1
Standard InCHIKey:	CZWCKYRVOZZJNM-USOAJAOKSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3668

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	105
0.1-0.2	777
0.2-0.3	3429
0.3-0.4	10585
0.4-0.5	6704
0.5-0.6	4486
0.6-0.7	3291
0.7-0.8	1417
0.8-0.85	79
0.85-0.9	14
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	NPC25833
High Similarity	0.9744	NPC328351
High Similarity	0.9012	NPC151519
High Similarity	0.8795	NPC221758
High Similarity	0.8795	NPC59453
High Similarity	0.8636	NPC475255
High Similarity	0.8588	NPC474733
High Similarity	0.8588	NPC31564
High Similarity	0.8588	NPC474732
High Similarity	0.8588	NPC145879
High Similarity	0.8588	NPC474778
High Similarity	0.8588	NPC20688
High Similarity	0.8588	NPC51014
High Similarity	0.8506	NPC1015
High Similarity	0.8506	NPC31985
High Similarity	0.8506	NPC32830
High Similarity	0.8506	NPC474245
Intermediate Similarity	0.8488	NPC475740
Intermediate Similarity	0.8488	NPC58063
Intermediate Similarity	0.8391	NPC328313
Intermediate Similarity	0.8372	NPC155011
Intermediate Similarity	0.8353	NPC85774
Intermediate Similarity	0.8353	NPC214043
Intermediate Similarity	0.8353	NPC329043
Intermediate Similarity	0.8353	NPC321187
Intermediate Similarity	0.8353	NPC58841
Intermediate Similarity	0.8353	NPC161423
Intermediate Similarity	0.8353	NPC227064
Intermediate Similarity	0.8353	NPC82902
Intermediate Similarity	0.8295	NPC268406
Intermediate Similarity	0.8295	NPC76879
Intermediate Similarity	0.8295	NPC186688
Intermediate Similarity	0.8295	NPC26959
Intermediate Similarity	0.8293	NPC475337
Intermediate Similarity	0.8276	NPC317590
Intermediate Similarity	0.8276	NPC90652
Intermediate Similarity	0.8256	NPC474218
Intermediate Similarity	0.8256	NPC469948
Intermediate Similarity	0.8256	NPC478127
Intermediate Similarity	0.8256	NPC471224
Intermediate Similarity	0.8256	NPC470574
Intermediate Similarity	0.8235	NPC470046
Intermediate Similarity	0.8235	NPC470047
Intermediate Similarity	0.8235	NPC476082
Intermediate Similarity	0.8235	NPC278648
Intermediate Similarity	0.8222	NPC478129
Intermediate Similarity	0.8214	NPC14151
Intermediate Similarity	0.8202	NPC48010
Intermediate Similarity	0.8182	NPC470417
Intermediate Similarity	0.8182	NPC328539
Intermediate Similarity	0.8182	NPC471722
Intermediate Similarity	0.8182	NPC53911
Intermediate Similarity	0.8161	NPC264127
Intermediate Similarity	0.8161	NPC327115
Intermediate Similarity	0.8161	NPC475022
Intermediate Similarity	0.8161	NPC469994
Intermediate Similarity	0.8161	NPC222613
Intermediate Similarity	0.8161	NPC118648
Intermediate Similarity	0.814	NPC472265
Intermediate Similarity	0.814	NPC237712
Intermediate Similarity	0.814	NPC473246
Intermediate Similarity	0.814	NPC180834
Intermediate Similarity	0.8132	NPC196485
Intermediate Similarity	0.8132	NPC245972
Intermediate Similarity	0.8118	NPC212083
Intermediate Similarity	0.8111	NPC473998
Intermediate Similarity	0.8111	NPC185936
Intermediate Similarity	0.8111	NPC168027
Intermediate Similarity	0.8095	NPC2482
Intermediate Similarity	0.8095	NPC472478
Intermediate Similarity	0.809	NPC309603
Intermediate Similarity	0.809	NPC119416
Intermediate Similarity	0.809	NPC475921
Intermediate Similarity	0.809	NPC477943
Intermediate Similarity	0.809	NPC474704
Intermediate Similarity	0.809	NPC473999
Intermediate Similarity	0.8068	NPC472482
Intermediate Similarity	0.8068	NPC96496
Intermediate Similarity	0.8068	NPC472481
Intermediate Similarity	0.8068	NPC472484
Intermediate Similarity	0.8068	NPC474684
Intermediate Similarity	0.8068	NPC142361
Intermediate Similarity	0.8046	NPC474083
Intermediate Similarity	0.8046	NPC323765
Intermediate Similarity	0.8046	NPC202868
Intermediate Similarity	0.8046	NPC197823
Intermediate Similarity	0.8043	NPC469599
Intermediate Similarity	0.8022	NPC109305
Intermediate Similarity	0.8	NPC121984
Intermediate Similarity	0.8	NPC471896
Intermediate Similarity	0.8	NPC136150
Intermediate Similarity	0.8	NPC171441
Intermediate Similarity	0.8	NPC147066
Intermediate Similarity	0.8	NPC473534
Intermediate Similarity	0.8	NPC320026
Intermediate Similarity	0.8	NPC126642
Intermediate Similarity	0.7978	NPC97884
Intermediate Similarity	0.7978	NPC193360
Intermediate Similarity	0.7978	NPC472483
Intermediate Similarity	0.7978	NPC472220
Intermediate Similarity	0.7978	NPC242864
Intermediate Similarity	0.7976	NPC215843
Intermediate Similarity	0.7976	NPC476177
Intermediate Similarity	0.7957	NPC9487
Intermediate Similarity	0.7955	NPC473168
Intermediate Similarity	0.7955	NPC72133
Intermediate Similarity	0.7955	NPC470051
Intermediate Similarity	0.7955	NPC94755
Intermediate Similarity	0.7955	NPC94666
Intermediate Similarity	0.7955	NPC195640
Intermediate Similarity	0.7955	NPC470050
Intermediate Similarity	0.7935	NPC111015
Intermediate Similarity	0.7935	NPC8993
Intermediate Similarity	0.7935	NPC292793
Intermediate Similarity	0.7931	NPC33913
Intermediate Similarity	0.7931	NPC472480
Intermediate Similarity	0.7912	NPC110657
Intermediate Similarity	0.7912	NPC475806
Intermediate Similarity	0.7912	NPC131872
Intermediate Similarity	0.7912	NPC155304
Intermediate Similarity	0.7912	NPC212301
Intermediate Similarity	0.7912	NPC154101
Intermediate Similarity	0.7912	NPC86266
Intermediate Similarity	0.7912	NPC189520
Intermediate Similarity	0.7912	NPC26888
Intermediate Similarity	0.7912	NPC272746
Intermediate Similarity	0.7907	NPC48362
Intermediate Similarity	0.7907	NPC310989
Intermediate Similarity	0.7907	NPC163236
Intermediate Similarity	0.7907	NPC193347
Intermediate Similarity	0.7907	NPC260956
Intermediate Similarity	0.7889	NPC474570
Intermediate Similarity	0.7889	NPC310010
Intermediate Similarity	0.7889	NPC2983
Intermediate Similarity	0.7889	NPC469319
Intermediate Similarity	0.7889	NPC271974
Intermediate Similarity	0.7889	NPC247312
Intermediate Similarity	0.7889	NPC326627
Intermediate Similarity	0.7889	NPC86319
Intermediate Similarity	0.7889	NPC229871
Intermediate Similarity	0.7889	NPC275740
Intermediate Similarity	0.7872	NPC108078
Intermediate Similarity	0.7872	NPC190554
Intermediate Similarity	0.7865	NPC187376
Intermediate Similarity	0.7865	NPC136548
Intermediate Similarity	0.7865	NPC233836
Intermediate Similarity	0.7865	NPC141292
Intermediate Similarity	0.7865	NPC73064
Intermediate Similarity	0.7865	NPC93778
Intermediate Similarity	0.7865	NPC159046
Intermediate Similarity	0.7857	NPC82635
Intermediate Similarity	0.7849	NPC473170
Intermediate Similarity	0.7849	NPC127063
Intermediate Similarity	0.7849	NPC472485
Intermediate Similarity	0.7841	NPC470223
Intermediate Similarity	0.7841	NPC133954
Intermediate Similarity	0.7841	NPC470048
Intermediate Similarity	0.7831	NPC96319
Intermediate Similarity	0.7831	NPC107059
Intermediate Similarity	0.7831	NPC321016
Intermediate Similarity	0.7831	NPC321381
Intermediate Similarity	0.7826	NPC470376
Intermediate Similarity	0.7826	NPC12722
Intermediate Similarity	0.7826	NPC107674
Intermediate Similarity	0.7826	NPC472942
Intermediate Similarity	0.7826	NPC474736
Intermediate Similarity	0.7826	NPC470375
Intermediate Similarity	0.7826	NPC141497
Intermediate Similarity	0.7826	NPC170220
Intermediate Similarity	0.7802	NPC69622
Intermediate Similarity	0.7802	NPC148414
Intermediate Similarity	0.7802	NPC126993
Intermediate Similarity	0.7802	NPC191684
Intermediate Similarity	0.7802	NPC175628
Intermediate Similarity	0.7802	NPC85173
Intermediate Similarity	0.7802	NPC111585
Intermediate Similarity	0.7791	NPC3915
Intermediate Similarity	0.7791	NPC201912
Intermediate Similarity	0.7791	NPC473420
Intermediate Similarity	0.7791	NPC38350
Intermediate Similarity	0.7789	NPC114274
Intermediate Similarity	0.7778	NPC44181
Intermediate Similarity	0.7778	NPC310752
Intermediate Similarity	0.7778	NPC143767
Intermediate Similarity	0.7778	NPC131470
Intermediate Similarity	0.7778	NPC474677
Intermediate Similarity	0.7778	NPC28227
Intermediate Similarity	0.7778	NPC471724
Intermediate Similarity	0.7778	NPC292491
Intermediate Similarity	0.7766	NPC192428
Intermediate Similarity	0.7765	NPC44083
Intermediate Similarity	0.7765	NPC472490
Intermediate Similarity	0.7765	NPC474113
Intermediate Similarity	0.7765	NPC477371
Intermediate Similarity	0.7765	NPC153987
Intermediate Similarity	0.7753	NPC213412
Intermediate Similarity	0.7753	NPC73038
Intermediate Similarity	0.7753	NPC475862
Intermediate Similarity	0.7753	NPC470955
Intermediate Similarity	0.7753	NPC28252

Drug Structure

NPD3668 OpenBabel08211703112D 26 29 0 0 1 0 0 0 0 0999 V2000 -3.4193 -0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3362 -0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 -2.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 -2.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8044 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2902 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -0.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 -0.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 -0.9719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3743 -1.8130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3467 -1.8128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8880 -0.9709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8049 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 -0.9710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8325 -0.9712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3050 -0.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 0.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 2 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 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 24 1 6 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 0 0 0 0 17 20 2 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB05804
ChEMBL	CHEMBL259898
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	16814
CAS Number	651-48-9

Drug Properties

Molecular Weight	368.17
ALogP	0.1262
MLogP	2.89
XLogP	1.738
HDA	5
HBD	1
Rotatable Bonds	5
TPSA	89.05
RO5 Violation	0