NPASS drugs

Drug Information

Drug ID:	NPD3702
Drug Name:	Oxandrolone
Molecular Formula:	C19H30O3
Canonical SMILES:	O=C1OC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
Standard InCHI:	InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1
Standard InCHIKey:	QSLJIVKCVHQPLV-PEMPUTJUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3702

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	160
0.1-0.2	1669
0.2-0.3	7520
0.3-0.4	9898
0.4-0.5	3917
0.5-0.6	4957
0.6-0.7	2337
0.7-0.8	379
0.8-0.85	42
0.85-0.9	10
0.9-0.95	1
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	0.9178	NPC474404
High Similarity	0.8816	NPC472853
High Similarity	0.88	NPC199965
High Similarity	0.88	NPC476732
High Similarity	0.875	NPC469940
High Similarity	0.875	NPC478227
High Similarity	0.8667	NPC180199
High Similarity	0.8667	NPC477919
High Similarity	0.8611	NPC477929
High Similarity	0.859	NPC477935
High Similarity	0.859	NPC477936
Intermediate Similarity	0.8481	NPC259173
Intermediate Similarity	0.8472	NPC196197
Intermediate Similarity	0.8472	NPC319671
Intermediate Similarity	0.8472	NPC469941
Intermediate Similarity	0.8472	NPC252032
Intermediate Similarity	0.8472	NPC476734
Intermediate Similarity	0.8472	NPC64466
Intermediate Similarity	0.8421	NPC477918
Intermediate Similarity	0.84	NPC472311
Intermediate Similarity	0.84	NPC477934
Intermediate Similarity	0.8356	NPC477850
Intermediate Similarity	0.831	NPC477931
Intermediate Similarity	0.831	NPC42060
Intermediate Similarity	0.831	NPC268736
Intermediate Similarity	0.8289	NPC477933
Intermediate Similarity	0.8289	NPC477932
Intermediate Similarity	0.8267	NPC280026
Intermediate Similarity	0.8267	NPC472854
Intermediate Similarity	0.8267	NPC167702
Intermediate Similarity	0.825	NPC472847
Intermediate Similarity	0.8228	NPC58631
Intermediate Similarity	0.8219	NPC321732
Intermediate Similarity	0.8219	NPC324607
Intermediate Similarity	0.8205	NPC472310
Intermediate Similarity	0.8194	NPC478180
Intermediate Similarity	0.8194	NPC130459
Intermediate Similarity	0.8194	NPC474221
Intermediate Similarity	0.8158	NPC24014
Intermediate Similarity	0.8158	NPC27349
Intermediate Similarity	0.8158	NPC212733
Intermediate Similarity	0.8133	NPC310766
Intermediate Similarity	0.8125	NPC61107
Intermediate Similarity	0.8125	NPC289486
Intermediate Similarity	0.8108	NPC108131
Intermediate Similarity	0.8101	NPC261616
Intermediate Similarity	0.8077	NPC185465
Intermediate Similarity	0.8052	NPC4209
Intermediate Similarity	0.8026	NPC477930
Intermediate Similarity	0.8	NPC77756
Intermediate Similarity	0.8	NPC472309
Intermediate Similarity	0.8	NPC197701
Intermediate Similarity	0.8	NPC77311
Intermediate Similarity	0.7975	NPC320144
Intermediate Similarity	0.7975	NPC80891
Intermediate Similarity	0.7975	NPC201276
Intermediate Similarity	0.7973	NPC98711
Intermediate Similarity	0.7973	NPC474962
Intermediate Similarity	0.7952	NPC472272
Intermediate Similarity	0.7949	NPC207010
Intermediate Similarity	0.7949	NPC143133
Intermediate Similarity	0.7949	NPC317913
Intermediate Similarity	0.7949	NPC298168
Intermediate Similarity	0.7949	NPC171658
Intermediate Similarity	0.7945	NPC41542
Intermediate Similarity	0.7922	NPC179858
Intermediate Similarity	0.7901	NPC242771
Intermediate Similarity	0.7901	NPC311642
Intermediate Similarity	0.7901	NPC164289
Intermediate Similarity	0.7901	NPC102156
Intermediate Similarity	0.7901	NPC148740
Intermediate Similarity	0.7901	NPC100366
Intermediate Similarity	0.7895	NPC248567
Intermediate Similarity	0.7875	NPC1882
Intermediate Similarity	0.7875	NPC477851
Intermediate Similarity	0.7848	NPC329117
Intermediate Similarity	0.7848	NPC224802
Intermediate Similarity	0.7848	NPC34046
Intermediate Similarity	0.7848	NPC324700
Intermediate Similarity	0.7848	NPC80089
Intermediate Similarity	0.7848	NPC171426
Intermediate Similarity	0.7848	NPC471045
Intermediate Similarity	0.7838	NPC473225
Intermediate Similarity	0.7821	NPC471046
Intermediate Similarity	0.7805	NPC245866
Intermediate Similarity	0.7778	NPC12933
Intermediate Similarity	0.7765	NPC33398
Intermediate Similarity	0.7765	NPC255176
Intermediate Similarity	0.7763	NPC156277
Intermediate Similarity	0.7763	NPC58057
Intermediate Similarity	0.7763	NPC320549
Intermediate Similarity	0.7763	NPC473267
Intermediate Similarity	0.7763	NPC151018
Intermediate Similarity	0.775	NPC245029
Intermediate Similarity	0.775	NPC31302
Intermediate Similarity	0.775	NPC476176
Intermediate Similarity	0.7746	NPC306750
Intermediate Similarity	0.7738	NPC92139
Intermediate Similarity	0.7738	NPC472505
Intermediate Similarity	0.7733	NPC295788
Intermediate Similarity	0.7733	NPC327728
Intermediate Similarity	0.7733	NPC131892
Intermediate Similarity	0.7733	NPC6120
Intermediate Similarity	0.7733	NPC213178
Intermediate Similarity	0.7727	NPC470423
Intermediate Similarity	0.7722	NPC66105
Intermediate Similarity	0.7722	NPC169389
Intermediate Similarity	0.7711	NPC471044
Intermediate Similarity	0.7711	NPC473336
Intermediate Similarity	0.7711	NPC263974
Intermediate Similarity	0.7711	NPC319909
Intermediate Similarity	0.7701	NPC52756
Intermediate Similarity	0.7692	NPC155441
Intermediate Similarity	0.7692	NPC125767
Intermediate Similarity	0.7692	NPC21220
Intermediate Similarity	0.7683	NPC30583
Intermediate Similarity	0.7683	NPC170985
Intermediate Similarity	0.7683	NPC317066
Intermediate Similarity	0.7674	NPC200580
Intermediate Similarity	0.7674	NPC476733
Intermediate Similarity	0.7674	NPC215029
Intermediate Similarity	0.7671	NPC230047
Intermediate Similarity	0.7671	NPC469791
Intermediate Similarity	0.7671	NPC19311
Intermediate Similarity	0.7662	NPC474123
Intermediate Similarity	0.7662	NPC232112
Intermediate Similarity	0.7647	NPC134197
Intermediate Similarity	0.764	NPC215570
Intermediate Similarity	0.764	NPC470031
Intermediate Similarity	0.7632	NPC476731
Intermediate Similarity	0.7614	NPC472231
Intermediate Similarity	0.7614	NPC472237
Intermediate Similarity	0.7614	NPC476189
Intermediate Similarity	0.7614	NPC472232
Intermediate Similarity	0.7614	NPC472238
Intermediate Similarity	0.7606	NPC84218
Intermediate Similarity	0.76	NPC470956
Intermediate Similarity	0.7595	NPC475742
Intermediate Similarity	0.7595	NPC472486
Intermediate Similarity	0.7595	NPC5767
Intermediate Similarity	0.7595	NPC472487
Intermediate Similarity	0.759	NPC477852
Intermediate Similarity	0.759	NPC327451
Intermediate Similarity	0.759	NPC471037
Intermediate Similarity	0.759	NPC472744
Intermediate Similarity	0.7568	NPC84562
Intermediate Similarity	0.7564	NPC254340
Intermediate Similarity	0.7564	NPC472945
Intermediate Similarity	0.7564	NPC133922
Intermediate Similarity	0.7564	NPC472944
Intermediate Similarity	0.7561	NPC48756
Intermediate Similarity	0.7561	NPC472230
Intermediate Similarity	0.7561	NPC280781
Intermediate Similarity	0.7561	NPC232625
Intermediate Similarity	0.7561	NPC472229
Intermediate Similarity	0.7558	NPC56413
Intermediate Similarity	0.7532	NPC89310
Intermediate Similarity	0.7529	NPC474448
Intermediate Similarity	0.7529	NPC80590
Intermediate Similarity	0.7528	NPC206878
Intermediate Similarity	0.7528	NPC470424
Intermediate Similarity	0.75	NPC82492
Intermediate Similarity	0.75	NPC51135
Intermediate Similarity	0.75	NPC150383
Intermediate Similarity	0.75	NPC291310
Intermediate Similarity	0.75	NPC23884
Intermediate Similarity	0.75	NPC475031
Intermediate Similarity	0.75	NPC475062
Intermediate Similarity	0.75	NPC264602
Intermediate Similarity	0.75	NPC221420
Intermediate Similarity	0.75	NPC101138
Intermediate Similarity	0.75	NPC471151
Intermediate Similarity	0.75	NPC307865
Intermediate Similarity	0.75	NPC212453
Intermediate Similarity	0.75	NPC178541
Intermediate Similarity	0.75	NPC25802
Intermediate Similarity	0.7473	NPC471241
Intermediate Similarity	0.747	NPC328007
Intermediate Similarity	0.747	NPC121121
Intermediate Similarity	0.747	NPC24556
Intermediate Similarity	0.747	NPC13494
Intermediate Similarity	0.7468	NPC132064
Intermediate Similarity	0.7468	NPC273366
Intermediate Similarity	0.7468	NPC195155
Intermediate Similarity	0.7468	NPC186851
Intermediate Similarity	0.7468	NPC72444
Intermediate Similarity	0.7468	NPC97534
Intermediate Similarity	0.7468	NPC159789
Intermediate Similarity	0.7468	NPC174964
Intermediate Similarity	0.7444	NPC469599
Intermediate Similarity	0.7442	NPC239938
Intermediate Similarity	0.7439	NPC470609
Intermediate Similarity	0.7439	NPC474714
Intermediate Similarity	0.7439	NPC125366
Intermediate Similarity	0.7439	NPC170038
Intermediate Similarity	0.7436	NPC244708
Intermediate Similarity	0.7436	NPC330659
Intermediate Similarity	0.7436	NPC161187
Intermediate Similarity	0.7436	NPC109510
Intermediate Similarity	0.7432	NPC243469

Drug Structure

NPD3702 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 3.3524 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -2.9014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6766 -1.9342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5145 -1.4502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8384 -1.4506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0279 -2.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -1.9337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8382 -0.4836 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 5.8965 -3.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 0.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 6 0 0 0 13 5 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 6 0 0 0 15 18 1 6 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 1 1 6 0 0 0 18 19 1 1 0 0 0 19 3 1 1 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000905
DrugBank	DB00621
ChEMBL	CHEMBL1200436
IUPHAR/BPS	7092
PharmaGKB	PA164749395
KEGG Drug	D00462
PubChem CID	5878
ChEBI	7820
CAS Number	53-39-4

Drug Properties

Molecular Weight	306.22
ALogP	0.8536
MLogP	3.22
XLogP	4.15
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	46.53
RO5 Violation	0