NPASS drugs

Drug Information

Drug ID:	NPD4788
Drug Name:	Oxymetholone
Molecular Formula:	C21H32O3
Canonical SMILES:	O/C=C1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
Standard InCHI:	InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1
Standard InCHIKey:	ICMWWNHDUZJFDW-DHODBPELSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4788

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	106
0.1-0.2	904
0.2-0.3	4214
0.3-0.4	11466
0.4-0.5	5042
0.5-0.6	4598
0.6-0.7	3032
0.7-0.8	1381
0.8-0.85	120
0.85-0.9	25
0.9-0.95	2
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	0.9221	NPC106078
High Similarity	0.9012	NPC175410
High Similarity	0.8987	NPC201459
High Similarity	0.8889	NPC145143
High Similarity	0.8795	NPC76518
High Similarity	0.878	NPC245866
High Similarity	0.8765	NPC103754
High Similarity	0.8765	NPC474484
High Similarity	0.8675	NPC82902
High Similarity	0.8659	NPC46881
High Similarity	0.8659	NPC477858
High Similarity	0.8588	NPC93778
High Similarity	0.8571	NPC474218
High Similarity	0.8571	NPC102292
High Similarity	0.8554	NPC475726
High Similarity	0.8554	NPC471036
High Similarity	0.8554	NPC118800
High Similarity	0.8554	NPC472498
High Similarity	0.8554	NPC472743
High Similarity	0.8554	NPC291320
High Similarity	0.8519	NPC476812
High Similarity	0.8519	NPC215843
High Similarity	0.85	NPC149249
High Similarity	0.85	NPC212661
High Similarity	0.85	NPC476811
High Similarity	0.85	NPC66105
High Similarity	0.85	NPC471035
Intermediate Similarity	0.8488	NPC472739
Intermediate Similarity	0.8471	NPC269396
Intermediate Similarity	0.8471	NPC469994
Intermediate Similarity	0.8471	NPC80590
Intermediate Similarity	0.8471	NPC98236
Intermediate Similarity	0.8452	NPC474233
Intermediate Similarity	0.8452	NPC146683
Intermediate Similarity	0.8452	NPC214043
Intermediate Similarity	0.8452	NPC321187
Intermediate Similarity	0.8452	NPC475745
Intermediate Similarity	0.8452	NPC161423
Intermediate Similarity	0.8452	NPC227064
Intermediate Similarity	0.8452	NPC474482
Intermediate Similarity	0.8452	NPC85774
Intermediate Similarity	0.8452	NPC263974
Intermediate Similarity	0.8452	NPC329043
Intermediate Similarity	0.8452	NPC58841
Intermediate Similarity	0.8434	NPC110780
Intermediate Similarity	0.8434	NPC193347
Intermediate Similarity	0.8434	NPC170985
Intermediate Similarity	0.8415	NPC472478
Intermediate Similarity	0.8415	NPC164999
Intermediate Similarity	0.8395	NPC476810
Intermediate Similarity	0.8391	NPC477943
Intermediate Similarity	0.8391	NPC76879
Intermediate Similarity	0.8391	NPC326627
Intermediate Similarity	0.8391	NPC310010
Intermediate Similarity	0.8391	NPC2983
Intermediate Similarity	0.8372	NPC317590
Intermediate Similarity	0.8372	NPC134197
Intermediate Similarity	0.8372	NPC165895
Intermediate Similarity	0.8354	NPC472854
Intermediate Similarity	0.8353	NPC190704
Intermediate Similarity	0.8353	NPC471034
Intermediate Similarity	0.8353	NPC201655
Intermediate Similarity	0.8353	NPC292553
Intermediate Similarity	0.8353	NPC469948
Intermediate Similarity	0.8333	NPC472740
Intermediate Similarity	0.8313	NPC164210
Intermediate Similarity	0.8295	NPC126993
Intermediate Similarity	0.8295	NPC171441
Intermediate Similarity	0.8295	NPC320026
Intermediate Similarity	0.8293	NPC192744
Intermediate Similarity	0.8293	NPC472490
Intermediate Similarity	0.8293	NPC471475
Intermediate Similarity	0.8276	NPC183374
Intermediate Similarity	0.8276	NPC211162
Intermediate Similarity	0.8276	NPC328313
Intermediate Similarity	0.8276	NPC193360
Intermediate Similarity	0.8256	NPC31564
Intermediate Similarity	0.8256	NPC145879
Intermediate Similarity	0.8256	NPC472738
Intermediate Similarity	0.8256	NPC474732
Intermediate Similarity	0.8256	NPC474733
Intermediate Similarity	0.8256	NPC474778
Intermediate Similarity	0.8256	NPC70661
Intermediate Similarity	0.8235	NPC59453
Intermediate Similarity	0.8235	NPC473246
Intermediate Similarity	0.8235	NPC237712
Intermediate Similarity	0.8235	NPC74595
Intermediate Similarity	0.8235	NPC264665
Intermediate Similarity	0.8235	NPC221758
Intermediate Similarity	0.8235	NPC144258
Intermediate Similarity	0.8228	NPC310766
Intermediate Similarity	0.8202	NPC272746
Intermediate Similarity	0.8182	NPC24772
Intermediate Similarity	0.8182	NPC116146
Intermediate Similarity	0.8161	NPC58063
Intermediate Similarity	0.8161	NPC475740
Intermediate Similarity	0.8161	NPC4643
Intermediate Similarity	0.8161	NPC472482
Intermediate Similarity	0.8161	NPC57469
Intermediate Similarity	0.8161	NPC472497
Intermediate Similarity	0.8161	NPC259009
Intermediate Similarity	0.8161	NPC174619
Intermediate Similarity	0.8161	NPC472481
Intermediate Similarity	0.8161	NPC90652
Intermediate Similarity	0.8161	NPC472495
Intermediate Similarity	0.8161	NPC153604
Intermediate Similarity	0.8161	NPC472484
Intermediate Similarity	0.8148	NPC246445
Intermediate Similarity	0.814	NPC471224
Intermediate Similarity	0.814	NPC294438
Intermediate Similarity	0.814	NPC264317
Intermediate Similarity	0.8111	NPC233118
Intermediate Similarity	0.8111	NPC250575
Intermediate Similarity	0.8111	NPC474807
Intermediate Similarity	0.809	NPC46758
Intermediate Similarity	0.809	NPC85173
Intermediate Similarity	0.809	NPC180849
Intermediate Similarity	0.809	NPC261994
Intermediate Similarity	0.809	NPC470378
Intermediate Similarity	0.809	NPC149761
Intermediate Similarity	0.8077	NPC321732
Intermediate Similarity	0.8077	NPC324607
Intermediate Similarity	0.8068	NPC470417
Intermediate Similarity	0.8068	NPC471724
Intermediate Similarity	0.8068	NPC474719
Intermediate Similarity	0.8049	NPC68828
Intermediate Similarity	0.8046	NPC473168
Intermediate Similarity	0.8046	NPC327115
Intermediate Similarity	0.8046	NPC72133
Intermediate Similarity	0.8046	NPC2783
Intermediate Similarity	0.8046	NPC472505
Intermediate Similarity	0.8046	NPC12774
Intermediate Similarity	0.8046	NPC51014
Intermediate Similarity	0.8025	NPC27349
Intermediate Similarity	0.8025	NPC24014
Intermediate Similarity	0.8023	NPC472265
Intermediate Similarity	0.8022	NPC111015
Intermediate Similarity	0.8	NPC151519
Intermediate Similarity	0.8	NPC472506
Intermediate Similarity	0.8	NPC244708
Intermediate Similarity	0.8	NPC330659
Intermediate Similarity	0.8	NPC476168
Intermediate Similarity	0.8	NPC154101
Intermediate Similarity	0.8	NPC299185
Intermediate Similarity	0.8	NPC161187
Intermediate Similarity	0.8	NPC278106
Intermediate Similarity	0.8	NPC475806
Intermediate Similarity	0.7979	NPC474720
Intermediate Similarity	0.7978	NPC186688
Intermediate Similarity	0.7978	NPC26959
Intermediate Similarity	0.7978	NPC474245
Intermediate Similarity	0.7978	NPC1015
Intermediate Similarity	0.7978	NPC31985
Intermediate Similarity	0.7978	NPC472475
Intermediate Similarity	0.7978	NPC476733
Intermediate Similarity	0.7978	NPC309603
Intermediate Similarity	0.7978	NPC472477
Intermediate Similarity	0.7978	NPC32830
Intermediate Similarity	0.7978	NPC473999
Intermediate Similarity	0.7978	NPC268406
Intermediate Similarity	0.7978	NPC215029
Intermediate Similarity	0.7978	NPC54689
Intermediate Similarity	0.7976	NPC2482
Intermediate Similarity	0.7955	NPC251808
Intermediate Similarity	0.7955	NPC269360
Intermediate Similarity	0.7955	NPC33768
Intermediate Similarity	0.7955	NPC96496
Intermediate Similarity	0.7955	NPC264005
Intermediate Similarity	0.7955	NPC474174
Intermediate Similarity	0.7952	NPC321690
Intermediate Similarity	0.7952	NPC42853
Intermediate Similarity	0.7952	NPC82635
Intermediate Similarity	0.7952	NPC63020
Intermediate Similarity	0.7935	NPC476174
Intermediate Similarity	0.7935	NPC210214
Intermediate Similarity	0.7931	NPC29447
Intermediate Similarity	0.7931	NPC474083
Intermediate Similarity	0.7931	NPC470574
Intermediate Similarity	0.7927	NPC20466
Intermediate Similarity	0.7922	NPC103734
Intermediate Similarity	0.7912	NPC59350
Intermediate Similarity	0.7912	NPC144739
Intermediate Similarity	0.7912	NPC294263
Intermediate Similarity	0.7912	NPC82138
Intermediate Similarity	0.7912	NPC181594
Intermediate Similarity	0.7912	NPC474736
Intermediate Similarity	0.7912	NPC243866
Intermediate Similarity	0.7912	NPC59170
Intermediate Similarity	0.7912	NPC12722
Intermediate Similarity	0.7907	NPC86370
Intermediate Similarity	0.7907	NPC471037
Intermediate Similarity	0.7901	NPC159497
Intermediate Similarity	0.7901	NPC476736
Intermediate Similarity	0.7889	NPC100313
Intermediate Similarity	0.7889	NPC80401
Intermediate Similarity	0.7889	NPC48010
Intermediate Similarity	0.7889	NPC191684
Intermediate Similarity	0.7889	NPC69622
Intermediate Similarity	0.7882	NPC473217
Intermediate Similarity	0.7882	NPC147066

Drug Structure

NPD4788 OpenBabel08211705272D 26 29 0 0 1 0 0 0 0 0999 V2000 3.3643 -0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -3.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 -1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 -3.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 -1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -2.9117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6826 -1.9411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5234 -1.4553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8414 -1.4558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0457 -2.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -1.9406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8411 -0.4853 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 5.8858 -0.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 -3.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7263 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 6 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 6 0 0 0 17 20 1 6 0 0 0 18 23 2 0 0 0 0 19 1 1 6 0 0 0 20 21 1 1 0 0 0 21 3 1 1 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001124
DrugBank	DB06412
ChEMBL	CHEMBL1200585
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00490
PubChem CID
ChEBI	7864
CAS Number	434-07-1

Drug Properties

Molecular Weight	332.24
ALogP	0.7604
MLogP	3.44
XLogP	5.119
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	57.53
RO5 Violation	1