NPASS drugs

Drug Information

Drug ID:	NPD7515
Drug Name:	Enoxolone
Molecular Formula:	C30H46O4
Canonical SMILES:	O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O
Standard InCHI:	"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1"
Standard InCHIKey:	MPDGHEJMBKOTSU-YKLVYJNSSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7515

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	66977
0.1-0.2	124641
0.2-0.3	17310
0.3-0.4	2201
0.4-0.5	458
0.5-0.6	71
0.6-0.7	50
0.7-0.8	17
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	11

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC4036
High Similarity	1.0	NPC65120
High Similarity	1.0	NPC145067
High Similarity	1.0	NPC329425
High Similarity	1.0	NPC142122
High Similarity	1.0	NPC233455
High Similarity	1.0	NPC158030
High Similarity	1.0	NPC93503
High Similarity	1.0	NPC238009
High Similarity	1.0	NPC599824
High Similarity	1.0	NPC610357
High Similarity	0.8615	NPC213773
Intermediate Similarity	0.8462	NPC115470
Intermediate Similarity	0.7879	NPC168033
Intermediate Similarity	0.75	NPC529967
Intermediate Similarity	0.7424	NPC96095
Intermediate Similarity	0.7424	NPC600308
Intermediate Similarity	0.7164	NPC131040
Intermediate Similarity	0.7164	NPC171203
Intermediate Similarity	0.7164	NPC307426
Intermediate Similarity	0.7164	NPC98442
Intermediate Similarity	0.7164	NPC242468
Intermediate Similarity	0.7143	NPC482712
Intermediate Similarity	0.7143	NPC74751
Intermediate Similarity	0.7143	NPC323943
Intermediate Similarity	0.7143	NPC503895
Intermediate Similarity	0.7031	NPC153861
Intermediate Similarity	0.7031	NPC187021
Intermediate Similarity	0.7031	NPC490674
Intermediate Similarity	0.7031	NPC560824
Remote Similarity	0.6818	NPC320364
Remote Similarity	0.6818	NPC107852
Remote Similarity	0.6818	NPC207204
Remote Similarity	0.6806	NPC200823
Remote Similarity	0.6806	NPC188256
Remote Similarity	0.6806	NPC552548
Remote Similarity	0.675	NPC471967
Remote Similarity	0.6714	NPC85290
Remote Similarity	0.6667	NPC297687
Remote Similarity	0.662	NPC610635
Remote Similarity	0.6585	NPC482752
Remote Similarity	0.6522	NPC295643
Remote Similarity	0.6418	NPC27425
Remote Similarity	0.6418	NPC499684
Remote Similarity	0.6418	NPC602872
Remote Similarity	0.6389	NPC482711
Remote Similarity	0.6351	NPC492942
Remote Similarity	0.6232	NPC51952
Remote Similarity	0.6232	NPC161103
Remote Similarity	0.6164	NPC263393
Remote Similarity	0.6164	NPC46715
Remote Similarity	0.6136	NPC40694
Remote Similarity	0.6067	NPC216997
Remote Similarity	0.6056	NPC214756
Remote Similarity	0.6	NPC482747
Remote Similarity	0.6	NPC202666
Remote Similarity	0.6	NPC308597
Remote Similarity	0.6	NPC471961
Remote Similarity	0.6	NPC234364
Remote Similarity	0.6	NPC59040
Remote Similarity	0.6	NPC306411
Remote Similarity	0.6	NPC251512
Remote Similarity	0.6	NPC482746
Remote Similarity	0.6	NPC79264
Remote Similarity	0.6	NPC177058
Remote Similarity	0.6	NPC316153
Remote Similarity	0.6	NPC242015
Remote Similarity	0.6	NPC79958
Remote Similarity	0.6	NPC72997
Remote Similarity	0.6	NPC119979
Remote Similarity	0.6	NPC207379
Remote Similarity	0.6	NPC240074
Remote Similarity	0.6	NPC103834
Remote Similarity	0.6	NPC155297
Remote Similarity	0.6	NPC83300
Remote Similarity	0.6	NPC520177
Remote Similarity	0.6	NPC582021
Remote Similarity	0.6	NPC594468
Remote Similarity	0.6	NPC604823
Remote Similarity	0.6	NPC611870
Remote Similarity	0.5972	NPC573409
Remote Similarity	0.5946	NPC281524
Remote Similarity	0.5946	NPC474525
Remote Similarity	0.5934	NPC142048
Remote Similarity	0.5934	NPC157253
Remote Similarity	0.5934	NPC482741
Remote Similarity	0.5934	NPC482745
Remote Similarity	0.5934	NPC482743
Remote Similarity	0.5934	NPC146753
Remote Similarity	0.5934	NPC606582
Remote Similarity	0.5934	NPC610272
Remote Similarity	0.5915	NPC95246
Remote Similarity	0.587	NPC471965
Remote Similarity	0.587	NPC482749
Remote Similarity	0.587	NPC165357
Remote Similarity	0.5867	NPC474529
Remote Similarity	0.5806	NPC14617
Remote Similarity	0.5733	NPC68386
Remote Similarity	0.5733	NPC250098
Remote Similarity	0.5694	NPC479748
Remote Similarity	0.5684	NPC312935
Remote Similarity	0.5684	NPC117736
Remote Similarity	0.5658	NPC46441
Remote Similarity	0.5658	NPC207744
Remote Similarity	0.5658	NPC109445
Remote Similarity	0.5658	NPC36851
Remote Similarity	0.5625	NPC262199
Remote Similarity	0.5616	NPC272075
Remote Similarity	0.56	NPC155120
Remote Similarity	0.56	NPC75298
Remote Similarity	0.56	NPC288833
Remote Similarity	0.5584	NPC471966
Remote Similarity	0.5581	NPC551898
Remote Similarity	0.5568	NPC503035
Remote Similarity	0.5567	NPC76446
Remote Similarity	0.5567	NPC101045
Remote Similarity	0.5541	NPC7260
Remote Similarity	0.5541	NPC210037
Remote Similarity	0.5541	NPC263272
Remote Similarity	0.5541	NPC120968
Remote Similarity	0.5541	NPC322074
Remote Similarity	0.5541	NPC227467
Remote Similarity	0.5541	NPC273621
Remote Similarity	0.5541	NPC160148
Remote Similarity	0.5541	NPC515386
Remote Similarity	0.5455	NPC222300
Remote Similarity	0.5455	NPC182377
Remote Similarity	0.5455	NPC148822
Remote Similarity	0.54	NPC90907
Remote Similarity	0.54	NPC41106
Remote Similarity	0.5395	NPC98874
Remote Similarity	0.5395	NPC299488
Remote Similarity	0.5395	NPC148523
Remote Similarity	0.5395	NPC606273
Remote Similarity	0.5385	NPC198818
Remote Similarity	0.5385	NPC22153
Remote Similarity	0.5333	NPC297061
Remote Similarity	0.5333	NPC12808
Remote Similarity	0.5333	NPC39913
Remote Similarity	0.5333	NPC588837
Remote Similarity	0.5278	NPC98743
Remote Similarity	0.5269	NPC566937
Remote Similarity	0.5256	NPC15903
Remote Similarity	0.525	NPC169343
Remote Similarity	0.5217	NPC561110
Remote Similarity	0.5128	NPC474964
Remote Similarity	0.5128	NPC542153
Remote Similarity	0.5067	NPC477872
Remote Similarity	0.5065	NPC474537
Remote Similarity	0.5063	NPC476064
Remote Similarity	0.5059	NPC476878

Drug Structure

NPD7515 OpenBabel08211712022D 36 40 0 0 1 0 0 0 0 0999 V2000 2.7872 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2001 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 0.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8449 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -0.9756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5347 -2.4390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7123 -0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 1.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2245 0.4878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8449 -1.4634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8449 0.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8449 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 -2.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6879 -0.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -1.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 -2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 -2.0469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 6 29 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 28 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 26 1 6 0 0 0 20 23 1 0 0 0 0 20 31 2 0 0 0 0 21 25 1 0 0 0 0 21 28 1 1 0 0 0 22 25 1 0 0 0 0 22 32 1 1 0 0 0 23 28 1 1 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 26 3 1 1 0 0 0 27 4 1 6 0 0 0 28 5 1 1 0 0 0 29 30 1 1 0 0 0 30 7 1 1 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.34
ALogP	1.6831
MLogP	4.32
XLogP	6.745
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	74.6
RO5 Violation	1