NPASS drugs

Drug Information

Drug ID:	NPD3667
Drug Name:	Dehydroepiandrosterone; Prasterone
Molecular Formula:	C19H28O2
Canonical SMILES:	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
Standard InCHIKey:	FMGSKLZLMKYGDP-USOAJAOKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3667

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	102
0.1-0.2	664
0.2-0.3	2934
0.3-0.4	8731
0.4-0.5	7973
0.5-0.6	4085
0.6-0.7	3765
0.7-0.8	2023
0.8-0.85	441
0.85-0.9	120
0.9-0.95	42
0.95-1	10

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	NPC151519
High Similarity	0.9744	NPC59453
High Similarity	0.9744	NPC221758
High Similarity	0.95	NPC474778
High Similarity	0.95	NPC474732
High Similarity	0.95	NPC20688
High Similarity	0.95	NPC51014
High Similarity	0.95	NPC31564
High Similarity	0.95	NPC145879
High Similarity	0.95	NPC474733
High Similarity	0.9383	NPC58063
High Similarity	0.9383	NPC475740
High Similarity	0.9268	NPC328313
High Similarity	0.9259	NPC155011
High Similarity	0.925	NPC321187
High Similarity	0.925	NPC227064
High Similarity	0.925	NPC214043
High Similarity	0.925	NPC85774
High Similarity	0.925	NPC329043
High Similarity	0.925	NPC82902
High Similarity	0.925	NPC161423
High Similarity	0.925	NPC58841
High Similarity	0.9157	NPC31985
High Similarity	0.9157	NPC474245
High Similarity	0.9157	NPC76879
High Similarity	0.9157	NPC1015
High Similarity	0.9157	NPC32830
High Similarity	0.9157	NPC268406
High Similarity	0.9157	NPC186688
High Similarity	0.9157	NPC26959
High Similarity	0.9136	NPC471224
High Similarity	0.9136	NPC470574
High Similarity	0.9136	NPC469948
High Similarity	0.9136	NPC474218
High Similarity	0.9125	NPC476082
High Similarity	0.9125	NPC278648
High Similarity	0.9114	NPC14151
High Similarity	0.9048	NPC48010
High Similarity	0.9036	NPC328539
High Similarity	0.9036	NPC53911
High Similarity	0.9036	NPC471722
High Similarity	0.9024	NPC469994
High Similarity	0.9024	NPC118648
High Similarity	0.9024	NPC475022
High Similarity	0.9024	NPC327115
High Similarity	0.9024	NPC222613
High Similarity	0.9012	NPC180834
High Similarity	0.9012	NPC472265
High Similarity	0.9012	NPC473246
High Similarity	0.9012	NPC25833
High Similarity	0.9012	NPC237712
High Similarity	0.9	NPC328351
High Similarity	0.8987	NPC472478
High Similarity	0.8987	NPC2482
High Similarity	0.8929	NPC309603
High Similarity	0.8929	NPC119416
High Similarity	0.8929	NPC473999
High Similarity	0.8916	NPC474684
High Similarity	0.8916	NPC472481
High Similarity	0.8916	NPC472484
High Similarity	0.8916	NPC142361
High Similarity	0.8916	NPC472482
High Similarity	0.8916	NPC90652
High Similarity	0.8916	NPC317590
High Similarity	0.8902	NPC202868
High Similarity	0.8902	NPC474083
High Similarity	0.8875	NPC121984
High Similarity	0.8875	NPC136150
High Similarity	0.8837	NPC109305
High Similarity	0.881	NPC470417
High Similarity	0.881	NPC193360
High Similarity	0.8795	NPC94755
High Similarity	0.8795	NPC94666
High Similarity	0.8795	NPC473168
High Similarity	0.8795	NPC72133
High Similarity	0.878	NPC33913
High Similarity	0.8765	NPC310989
High Similarity	0.8765	NPC212083
High Similarity	0.8765	NPC48362
High Similarity	0.8736	NPC245972
High Similarity	0.8736	NPC196485
High Similarity	0.8734	NPC82635
High Similarity	0.8721	NPC473998
High Similarity	0.8721	NPC475806
High Similarity	0.8721	NPC185936
High Similarity	0.8721	NPC131872
High Similarity	0.8721	NPC272746
High Similarity	0.8721	NPC168027
High Similarity	0.8718	NPC96319
High Similarity	0.8718	NPC321016
High Similarity	0.8718	NPC321381
High Similarity	0.8718	NPC107059
High Similarity	0.8706	NPC275740
High Similarity	0.8706	NPC477943
High Similarity	0.8706	NPC474704
High Similarity	0.8706	NPC2983
High Similarity	0.8706	NPC86319
High Similarity	0.8706	NPC475921
High Similarity	0.869	NPC187376
High Similarity	0.869	NPC233836
High Similarity	0.869	NPC136548
High Similarity	0.869	NPC159046
High Similarity	0.869	NPC96496
High Similarity	0.869	NPC141292
High Similarity	0.869	NPC73064
High Similarity	0.869	NPC93778
High Similarity	0.8675	NPC197823
High Similarity	0.8675	NPC133954
High Similarity	0.8642	NPC147066
High Similarity	0.8642	NPC473420
High Similarity	0.8642	NPC3915
High Similarity	0.8636	NPC469599
High Similarity	0.8625	NPC215843
High Similarity	0.8625	NPC474113
High Similarity	0.8625	NPC472490
High Similarity	0.8621	NPC12722
High Similarity	0.8621	NPC474736
High Similarity	0.8621	NPC475255
High Similarity	0.8608	NPC155986
High Similarity	0.8608	NPC198968
High Similarity	0.8608	NPC318495
High Similarity	0.8605	NPC85173
High Similarity	0.8605	NPC171441
High Similarity	0.8605	NPC191684
High Similarity	0.8605	NPC320026
High Similarity	0.8605	NPC69622
High Similarity	0.8605	NPC126993
High Similarity	0.859	NPC285893
High Similarity	0.859	NPC304309
High Similarity	0.859	NPC230301
High Similarity	0.859	NPC162742
High Similarity	0.859	NPC134847
High Similarity	0.859	NPC288035
High Similarity	0.859	NPC22105
High Similarity	0.859	NPC136188
High Similarity	0.859	NPC28657
High Similarity	0.8588	NPC131470
High Similarity	0.8588	NPC310752
High Similarity	0.8588	NPC471724
High Similarity	0.8588	NPC292491
High Similarity	0.8588	NPC474677
High Similarity	0.8588	NPC242864
High Similarity	0.8588	NPC143767
High Similarity	0.8588	NPC472483
High Similarity	0.8571	NPC213412
High Similarity	0.8571	NPC55309
High Similarity	0.8571	NPC89077
High Similarity	0.8571	NPC475862
High Similarity	0.8571	NPC74363
High Similarity	0.8571	NPC28252
High Similarity	0.8571	NPC470955
High Similarity	0.8554	NPC165064
High Similarity	0.8554	NPC473157
High Similarity	0.8554	NPC472480
High Similarity	0.8537	NPC73882
High Similarity	0.8537	NPC260956
High Similarity	0.8537	NPC193347
High Similarity	0.8523	NPC292793
High Similarity	0.8523	NPC8993
High Similarity	0.8523	NPC111015
High Similarity	0.8519	NPC164999
High Similarity	0.8506	NPC86266
High Similarity	0.8506	NPC189520
High Similarity	0.8506	NPC212301
High Similarity	0.8506	NPC110657
High Similarity	0.8506	NPC155304
High Similarity	0.8506	NPC154101
High Similarity	0.8506	NPC262870
High Similarity	0.85	NPC474216
High Similarity	0.85	NPC87604
High Similarity	0.85	NPC473943
High Similarity	0.85	NPC477522
Intermediate Similarity	0.8488	NPC326627
Intermediate Similarity	0.8488	NPC128496
Intermediate Similarity	0.8488	NPC310010
Intermediate Similarity	0.8488	NPC472477
Intermediate Similarity	0.8488	NPC469319
Intermediate Similarity	0.8488	NPC472475
Intermediate Similarity	0.8488	NPC102414
Intermediate Similarity	0.8488	NPC77168
Intermediate Similarity	0.8488	NPC84271
Intermediate Similarity	0.8488	NPC229871
Intermediate Similarity	0.8481	NPC113733
Intermediate Similarity	0.8481	NPC300324
Intermediate Similarity	0.8481	NPC240604
Intermediate Similarity	0.8471	NPC71507
Intermediate Similarity	0.8471	NPC298904
Intermediate Similarity	0.8452	NPC274724
Intermediate Similarity	0.8444	NPC108078
Intermediate Similarity	0.8444	NPC190554
Intermediate Similarity	0.8434	NPC475726
Intermediate Similarity	0.8434	NPC470046
Intermediate Similarity	0.8434	NPC470047
Intermediate Similarity	0.8434	NPC472743
Intermediate Similarity	0.8427	NPC473170
Intermediate Similarity	0.8427	NPC271195
Intermediate Similarity	0.8427	NPC127063
Intermediate Similarity	0.8427	NPC472485
Intermediate Similarity	0.8415	NPC38350
Intermediate Similarity	0.8415	NPC201912

Drug Structure

NPD3667 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5147 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -2.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -2.4178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8386 -1.4509 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 1.6767 -0.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8383 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -1.4504 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 5.0284 -2.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 1.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.4171 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 20 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 21 2 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001146; DIB009350
DrugBank	DB01708
ChEMBL	CHEMBL90593
IUPHAR/BPS	2370
PharmaGKB	PA451993
KEGG Drug	D08409
PubChem CID	5881
ChEBI	28689
CAS Number	53-43-0

Drug Properties

Molecular Weight	288.21
ALogP	0.175
MLogP	3.33
XLogP	3.035
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0