NPASS drugs

Drug Information

Drug ID:	NPD3671
Drug Name:	HE-2000; 16-Bromoepiandrosterone
Molecular Formula:	C19H29BrO2
Canonical SMILES:	O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)Br)C)C
Standard InCHI:	InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1
Standard InCHIKey:	CWVMWSZEMZOUPC-JUAXIXHSSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3671

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	182
0.1-0.2	1915
0.2-0.3	9521
0.3-0.4	9477
0.4-0.5	4407
0.5-0.6	3731
0.6-0.7	1422
0.7-0.8	201
0.8-0.85	24
0.85-0.9	10
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
High Similarity	0.8889	NPC6120
High Similarity	0.8889	NPC327728
High Similarity	0.8889	NPC131892
High Similarity	0.8889	NPC213178
High Similarity	0.8649	NPC58057
High Similarity	0.8649	NPC156277
High Similarity	0.8649	NPC89310
High Similarity	0.8649	NPC320549
High Similarity	0.8649	NPC151018
High Similarity	0.8533	NPC232112
Intermediate Similarity	0.8421	NPC133922
Intermediate Similarity	0.8421	NPC254340
Intermediate Similarity	0.8395	NPC163616
Intermediate Similarity	0.8378	NPC321732
Intermediate Similarity	0.8378	NPC324607
Intermediate Similarity	0.8312	NPC174964
Intermediate Similarity	0.8312	NPC273366
Intermediate Similarity	0.8312	NPC159789
Intermediate Similarity	0.8312	NPC97534
Intermediate Similarity	0.8312	NPC195155
Intermediate Similarity	0.8205	NPC5767
Intermediate Similarity	0.8205	NPC472487
Intermediate Similarity	0.8205	NPC475742
Intermediate Similarity	0.8205	NPC472486
Intermediate Similarity	0.8182	NPC280026
Intermediate Similarity	0.8182	NPC167702
Intermediate Similarity	0.8101	NPC221420
Intermediate Similarity	0.8101	NPC23884
Intermediate Similarity	0.8101	NPC475031
Intermediate Similarity	0.8077	NPC125767
Intermediate Similarity	0.8077	NPC212733
Intermediate Similarity	0.8077	NPC21220
Intermediate Similarity	0.8052	NPC310766
Intermediate Similarity	0.8	NPC185465
Intermediate Similarity	0.7975	NPC4209
Intermediate Similarity	0.7922	NPC126642
Intermediate Similarity	0.7922	NPC473267
Intermediate Similarity	0.7901	NPC320144
Intermediate Similarity	0.7882	NPC475276
Intermediate Similarity	0.7875	NPC207010
Intermediate Similarity	0.7875	NPC317913
Intermediate Similarity	0.7875	NPC143133
Intermediate Similarity	0.7875	NPC298168
Intermediate Similarity	0.7821	NPC68426
Intermediate Similarity	0.7821	NPC282905
Intermediate Similarity	0.7821	NPC477229
Intermediate Similarity	0.7805	NPC470609
Intermediate Similarity	0.7792	NPC476731
Intermediate Similarity	0.7778	NPC171426
Intermediate Similarity	0.7778	NPC34046
Intermediate Similarity	0.7778	NPC324700
Intermediate Similarity	0.7778	NPC80089
Intermediate Similarity	0.7778	NPC224802
Intermediate Similarity	0.7722	NPC130011
Intermediate Similarity	0.7722	NPC159325
Intermediate Similarity	0.7722	NPC168511
Intermediate Similarity	0.7722	NPC472854
Intermediate Similarity	0.7711	NPC469745
Intermediate Similarity	0.7683	NPC201276
Intermediate Similarity	0.7683	NPC80891
Intermediate Similarity	0.7662	NPC252032
Intermediate Similarity	0.7662	NPC469941
Intermediate Similarity	0.7662	NPC319671
Intermediate Similarity	0.7662	NPC476734
Intermediate Similarity	0.7654	NPC264602
Intermediate Similarity	0.7632	NPC472984
Intermediate Similarity	0.7625	NPC472311
Intermediate Similarity	0.7625	NPC267753
Intermediate Similarity	0.7619	NPC317066
Intermediate Similarity	0.7619	NPC30583
Intermediate Similarity	0.7619	NPC328007
Intermediate Similarity	0.7619	NPC61107
Intermediate Similarity	0.7619	NPC289486
Intermediate Similarity	0.7595	NPC81759
Intermediate Similarity	0.759	NPC477851
Intermediate Similarity	0.7568	NPC114891
Intermediate Similarity	0.7564	NPC477929
Intermediate Similarity	0.7564	NPC477850
Intermediate Similarity	0.7561	NPC329117
Intermediate Similarity	0.7532	NPC2568
Intermediate Similarity	0.7532	NPC260319
Intermediate Similarity	0.7532	NPC473225
Intermediate Similarity	0.7532	NPC474954
Intermediate Similarity	0.7532	NPC180777
Intermediate Similarity	0.7532	NPC103647
Intermediate Similarity	0.7531	NPC108840
Intermediate Similarity	0.7529	NPC472743
Intermediate Similarity	0.7529	NPC327451
Intermediate Similarity	0.7529	NPC475726
Intermediate Similarity	0.75	NPC58631
Intermediate Similarity	0.75	NPC12933
Intermediate Similarity	0.7467	NPC281540
Intermediate Similarity	0.7467	NPC167995
Intermediate Similarity	0.7467	NPC159654
Intermediate Similarity	0.7467	NPC118937
Intermediate Similarity	0.7442	NPC474482
Intermediate Similarity	0.7442	NPC474996
Intermediate Similarity	0.7442	NPC471044
Intermediate Similarity	0.7442	NPC474233
Intermediate Similarity	0.7442	NPC50438
Intermediate Similarity	0.7442	NPC475745
Intermediate Similarity	0.7442	NPC473336
Intermediate Similarity	0.7439	NPC472746
Intermediate Similarity	0.7436	NPC196197
Intermediate Similarity	0.7436	NPC64466
Intermediate Similarity	0.7432	NPC71460
Intermediate Similarity	0.7432	NPC218585
Intermediate Similarity	0.7432	NPC148174
Intermediate Similarity	0.7412	NPC121121
Intermediate Similarity	0.7412	NPC268040
Intermediate Similarity	0.7407	NPC27349
Intermediate Similarity	0.7407	NPC24014
Intermediate Similarity	0.7381	NPC261616
Intermediate Similarity	0.7381	NPC164999
Intermediate Similarity	0.7356	NPC76518
Intermediate Similarity	0.7356	NPC292553
Intermediate Similarity	0.7349	NPC26029
Intermediate Similarity	0.7342	NPC108131
Intermediate Similarity	0.7326	NPC471036
Intermediate Similarity	0.7326	NPC291320
Intermediate Similarity	0.7294	NPC50658
Intermediate Similarity	0.7284	NPC477930
Intermediate Similarity	0.7284	NPC475793
Intermediate Similarity	0.7284	NPC237510
Intermediate Similarity	0.7273	NPC476727
Intermediate Similarity	0.7273	NPC472738
Intermediate Similarity	0.7273	NPC476726
Intermediate Similarity	0.7273	NPC142712
Intermediate Similarity	0.7273	NPC42060
Intermediate Similarity	0.7273	NPC44122
Intermediate Similarity	0.7273	NPC477931
Intermediate Similarity	0.7273	NPC80700
Intermediate Similarity	0.7273	NPC268736
Intermediate Similarity	0.7262	NPC31302
Intermediate Similarity	0.7262	NPC472310
Intermediate Similarity	0.7262	NPC52951
Intermediate Similarity	0.7262	NPC201459
Intermediate Similarity	0.7262	NPC245029
Intermediate Similarity	0.725	NPC469940
Intermediate Similarity	0.725	NPC290058
Intermediate Similarity	0.7241	NPC146683
Intermediate Similarity	0.7241	NPC74595
Intermediate Similarity	0.7241	NPC319909
Intermediate Similarity	0.7241	NPC264665
Intermediate Similarity	0.7237	NPC69149
Intermediate Similarity	0.7229	NPC477918
Intermediate Similarity	0.7229	NPC474404
Intermediate Similarity	0.7229	NPC477919
Intermediate Similarity	0.7229	NPC180199
Intermediate Similarity	0.7229	NPC106078
Intermediate Similarity	0.7215	NPC474962
Intermediate Similarity	0.7209	NPC477858
Intermediate Similarity	0.7209	NPC151519
Intermediate Similarity	0.7209	NPC145143
Intermediate Similarity	0.7209	NPC110780
Intermediate Similarity	0.7191	NPC4643
Intermediate Similarity	0.7191	NPC57469
Intermediate Similarity	0.7191	NPC263802
Intermediate Similarity	0.7191	NPC202937
Intermediate Similarity	0.7179	NPC473230
Intermediate Similarity	0.7179	NPC478180
Intermediate Similarity	0.7179	NPC475884
Intermediate Similarity	0.7179	NPC48079
Intermediate Similarity	0.7179	NPC130459
Intermediate Similarity	0.7179	NPC474221
Intermediate Similarity	0.716	NPC474123
Intermediate Similarity	0.7159	NPC264317
Intermediate Similarity	0.7159	NPC471034
Intermediate Similarity	0.7159	NPC190704
Intermediate Similarity	0.7159	NPC294438
Intermediate Similarity	0.7143	NPC472608
Intermediate Similarity	0.7143	NPC476732
Intermediate Similarity	0.7143	NPC199965
Intermediate Similarity	0.7143	NPC474380
Intermediate Similarity	0.7143	NPC478128
Intermediate Similarity	0.7143	NPC41577
Intermediate Similarity	0.7143	NPC473276
Intermediate Similarity	0.7126	NPC217559
Intermediate Similarity	0.7126	NPC292458
Intermediate Similarity	0.7126	NPC472744
Intermediate Similarity	0.7126	NPC118800
Intermediate Similarity	0.7126	NPC268578
Intermediate Similarity	0.7111	NPC193360
Intermediate Similarity	0.7111	NPC474719
Intermediate Similarity	0.7111	NPC472739
Intermediate Similarity	0.7108	NPC477932
Intermediate Similarity	0.7108	NPC477933
Intermediate Similarity	0.7093	NPC48756
Intermediate Similarity	0.7093	NPC77311
Intermediate Similarity	0.7093	NPC328264
Intermediate Similarity	0.7093	NPC280781
Intermediate Similarity	0.7093	NPC474484
Intermediate Similarity	0.7093	NPC103754
Intermediate Similarity	0.7089	NPC472741
Intermediate Similarity	0.7079	NPC12774
Intermediate Similarity	0.7079	NPC302111
Intermediate Similarity	0.7079	NPC472272
Intermediate Similarity	0.7079	NPC471737
Intermediate Similarity	0.7079	NPC269396
Intermediate Similarity	0.7079	NPC2783

Drug Structure

NPD3671 OpenBabel08211703112D 23 26 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 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 -1.6749 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -2.4182 0.0000 C 0 0 1 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 2 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 0.0003 -0.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6752 -0.0005 0.0000 C 0 0 2 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 -2.5415 0.4990 0.0000 Br 0 0 0 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 5.5967 -2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 6 0 0 0 12 21 1 6 0 0 0 13 4 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 6 0 0 0 15 19 1 6 0 0 0 16 17 1 0 0 0 0 16 20 1 1 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000488
DrugBank	DB05107
ChEMBL	CHEMBL445472
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	28507-02-0

Drug Properties

Molecular Weight	368.14
ALogP	0.9356
MLogP	3.22
XLogP	4.915
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	37.3
RO5 Violation	0