NPASS drugs

Drug Information

Drug ID:	NPD3057
Drug Name:	Dihydrocodeine
Molecular Formula:	C18H23NO3
Canonical SMILES:	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1O)C
Standard InCHI:	InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
Standard InCHIKey:	RBOXVHNMENFORY-DNJOTXNNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3057

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	236
0.1-0.2	1074
0.2-0.3	2496
0.3-0.4	6856
0.4-0.5	6668
0.5-0.6	6093
0.6-0.7	7139
0.7-0.8	303
0.8-0.85	12
0.85-0.9	2
0.9-0.95	3
0.95-1	8

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	NPC67346
High Similarity	0.9889	NPC43069
High Similarity	0.9889	NPC140577
High Similarity	0.9779	NPC97086
High Similarity	0.967	NPC232533
High Similarity	0.9568	NPC157958
High Similarity	0.9563	NPC243483
High Similarity	0.9556	NPC174783
High Similarity	0.9305	NPC126211
High Similarity	0.9297	NPC311781
High Similarity	0.9061	NPC214629
High Similarity	0.8791	NPC115906
High Similarity	0.8587	NPC298339
Intermediate Similarity	0.8482	NPC66909
Intermediate Similarity	0.8402	NPC64576
Intermediate Similarity	0.8402	NPC201055
Intermediate Similarity	0.8402	NPC254045
Intermediate Similarity	0.8402	NPC151470
Intermediate Similarity	0.8272	NPC196231
Intermediate Similarity	0.8173	NPC244191
Intermediate Similarity	0.8115	NPC162694
Intermediate Similarity	0.8103	NPC279665
Intermediate Similarity	0.8051	NPC33256
Intermediate Similarity	0.8043	NPC124657
Intermediate Similarity	0.8	NPC305847
Intermediate Similarity	0.797	NPC293624
Intermediate Similarity	0.7958	NPC302449
Intermediate Similarity	0.7937	NPC35680
Intermediate Similarity	0.7923	NPC475780
Intermediate Similarity	0.7892	NPC255607
Intermediate Similarity	0.7892	NPC3375
Intermediate Similarity	0.7871	NPC476500
Intermediate Similarity	0.7857	NPC94499
Intermediate Similarity	0.7857	NPC180756
Intermediate Similarity	0.7857	NPC323443
Intermediate Similarity	0.7783	NPC80472
Intermediate Similarity	0.773	NPC226428
Intermediate Similarity	0.7635	NPC286135
Intermediate Similarity	0.7619	NPC284842
Intermediate Similarity	0.7614	NPC141440
Intermediate Similarity	0.7592	NPC227683
Intermediate Similarity	0.7541	NPC8337
Intermediate Similarity	0.7541	NPC85747
Intermediate Similarity	0.7536	NPC476495
Intermediate Similarity	0.7536	NPC94687
Intermediate Similarity	0.7536	NPC106840
Intermediate Similarity	0.7513	NPC329969
Intermediate Similarity	0.7488	NPC326895
Intermediate Similarity	0.7475	NPC230098
Intermediate Similarity	0.7465	NPC82056
Intermediate Similarity	0.7453	NPC38964
Intermediate Similarity	0.7451	NPC474427
Intermediate Similarity	0.7448	NPC263212
Intermediate Similarity	0.7447	NPC249274
Intermediate Similarity	0.7438	NPC83019
Intermediate Similarity	0.7421	NPC35345
Intermediate Similarity	0.7416	NPC46990
Intermediate Similarity	0.7416	NPC476496
Intermediate Similarity	0.7405	NPC475718
Intermediate Similarity	0.7398	NPC149285
Intermediate Similarity	0.7398	NPC32154
Intermediate Similarity	0.7398	NPC27887
Intermediate Similarity	0.7398	NPC474745
Intermediate Similarity	0.7398	NPC126284
Intermediate Similarity	0.7396	NPC470324
Intermediate Similarity	0.7391	NPC474556
Intermediate Similarity	0.7389	NPC204580
Intermediate Similarity	0.7389	NPC474432
Intermediate Similarity	0.7389	NPC475713
Intermediate Similarity	0.7385	NPC241704
Intermediate Similarity	0.738	NPC133817
Intermediate Similarity	0.738	NPC476443
Intermediate Similarity	0.7368	NPC476569
Intermediate Similarity	0.7363	NPC63152
Intermediate Similarity	0.7358	NPC191012
Intermediate Similarity	0.7354	NPC205167
Intermediate Similarity	0.7347	NPC474325
Intermediate Similarity	0.7344	NPC145832
Intermediate Similarity	0.7344	NPC117188
Intermediate Similarity	0.7344	NPC205421
Intermediate Similarity	0.7344	NPC306555
Intermediate Similarity	0.7344	NPC12053
Intermediate Similarity	0.7344	NPC81218
Intermediate Similarity	0.7344	NPC474931
Intermediate Similarity	0.7344	NPC158376
Intermediate Similarity	0.734	NPC478161
Intermediate Similarity	0.734	NPC40389
Intermediate Similarity	0.734	NPC478159
Intermediate Similarity	0.734	NPC148014
Intermediate Similarity	0.734	NPC78359
Intermediate Similarity	0.734	NPC315707
Intermediate Similarity	0.734	NPC65490
Intermediate Similarity	0.733	NPC13504
Intermediate Similarity	0.733	NPC306843
Intermediate Similarity	0.733	NPC253043
Intermediate Similarity	0.733	NPC96603
Intermediate Similarity	0.733	NPC78222
Intermediate Similarity	0.733	NPC212794
Intermediate Similarity	0.733	NPC477563
Intermediate Similarity	0.733	NPC136508
Intermediate Similarity	0.733	NPC196447
Intermediate Similarity	0.7323	NPC248642
Intermediate Similarity	0.7317	NPC267414
Intermediate Similarity	0.731	NPC99179
Intermediate Similarity	0.7306	NPC41689
Intermediate Similarity	0.7296	NPC237044
Intermediate Similarity	0.7287	NPC147091
Intermediate Similarity	0.7286	NPC474746
Intermediate Similarity	0.7286	NPC156576
Intermediate Similarity	0.7286	NPC475981
Intermediate Similarity	0.7286	NPC104682
Intermediate Similarity	0.7277	NPC324144
Intermediate Similarity	0.7277	NPC1229
Intermediate Similarity	0.7273	NPC115869
Intermediate Similarity	0.7268	NPC255787
Intermediate Similarity	0.7263	NPC18402
Intermediate Similarity	0.7263	NPC27410
Intermediate Similarity	0.7263	NPC166014
Intermediate Similarity	0.7263	NPC4304
Intermediate Similarity	0.7259	NPC114364
Intermediate Similarity	0.7259	NPC320223
Intermediate Similarity	0.7259	NPC148693
Intermediate Similarity	0.7259	NPC294790
Intermediate Similarity	0.7259	NPC118633
Intermediate Similarity	0.7249	NPC300757
Intermediate Similarity	0.7249	NPC180901
Intermediate Similarity	0.7245	NPC128560
Intermediate Similarity	0.7245	NPC304675
Intermediate Similarity	0.7245	NPC229166
Intermediate Similarity	0.7245	NPC199465
Intermediate Similarity	0.7243	NPC469539
Intermediate Similarity	0.7243	NPC469540
Intermediate Similarity	0.7236	NPC47191
Intermediate Similarity	0.7236	NPC233718
Intermediate Similarity	0.7234	NPC131121
Intermediate Similarity	0.7234	NPC60211
Intermediate Similarity	0.7233	NPC207239
Intermediate Similarity	0.7231	NPC129578
Intermediate Similarity	0.7231	NPC150131
Intermediate Similarity	0.7231	NPC186392
Intermediate Similarity	0.722	NPC24228
Intermediate Similarity	0.7214	NPC8927
Intermediate Similarity	0.7211	NPC288353
Intermediate Similarity	0.7211	NPC118804
Intermediate Similarity	0.72	NPC244903
Intermediate Similarity	0.7192	NPC226708
Intermediate Similarity	0.7188	NPC59567
Intermediate Similarity	0.7188	NPC472961
Intermediate Similarity	0.7188	NPC472962
Intermediate Similarity	0.7184	NPC215098
Intermediate Similarity	0.7184	NPC70290
Intermediate Similarity	0.7184	NPC14622
Intermediate Similarity	0.7184	NPC73020
Intermediate Similarity	0.7184	NPC46744
Intermediate Similarity	0.7184	NPC124302
Intermediate Similarity	0.7181	NPC121615
Intermediate Similarity	0.7181	NPC294511
Intermediate Similarity	0.7179	NPC168753
Intermediate Similarity	0.7179	NPC118274
Intermediate Similarity	0.7173	NPC135006
Intermediate Similarity	0.7166	NPC476579
Intermediate Similarity	0.7165	NPC181653
Intermediate Similarity	0.7165	NPC298979
Intermediate Similarity	0.7165	NPC190332
Intermediate Similarity	0.7165	NPC150879
Intermediate Similarity	0.7165	NPC475779
Intermediate Similarity	0.7163	NPC316164
Intermediate Similarity	0.7158	NPC476572
Intermediate Similarity	0.7158	NPC268008
Intermediate Similarity	0.7158	NPC129603
Intermediate Similarity	0.7158	NPC27220
Intermediate Similarity	0.7157	NPC315306
Intermediate Similarity	0.7157	NPC313717
Intermediate Similarity	0.715	NPC116284
Intermediate Similarity	0.715	NPC225774
Intermediate Similarity	0.715	NPC246877
Intermediate Similarity	0.7143	NPC239775
Intermediate Similarity	0.7143	NPC193222
Intermediate Similarity	0.7143	NPC325871
Intermediate Similarity	0.7143	NPC99659
Intermediate Similarity	0.7135	NPC228501
Intermediate Similarity	0.7135	NPC153631
Intermediate Similarity	0.7135	NPC472299
Intermediate Similarity	0.7129	NPC214116
Intermediate Similarity	0.7129	NPC475747
Intermediate Similarity	0.7129	NPC228209
Intermediate Similarity	0.7121	NPC222524
Intermediate Similarity	0.7121	NPC474470
Intermediate Similarity	0.712	NPC7059
Intermediate Similarity	0.7115	NPC226652
Intermediate Similarity	0.7115	NPC120671
Intermediate Similarity	0.7115	NPC72788
Intermediate Similarity	0.7115	NPC314100
Intermediate Similarity	0.7114	NPC475566
Intermediate Similarity	0.7114	NPC476273
Intermediate Similarity	0.7113	NPC476432
Intermediate Similarity	0.7113	NPC219341
Intermediate Similarity	0.7113	NPC24264
Intermediate Similarity	0.7112	NPC68967
Intermediate Similarity	0.7111	NPC316292

Drug Structure

NPD3057 OpenBabel08211702562D 23 27 0 0 1 0 0 0 0 0999 V2000 -4.0830 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 2.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -0.8445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9037 -0.4222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7098 -1.6889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7098 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -0.8445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4411 -0.4222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6350 -0.8445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -2.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 2.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 -1.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 1 0 0 0 12 9 1 6 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 1 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 1 0 0 0 17 22 1 0 0 0 0 18 7 1 6 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015600
DrugBank	DB01551
ChEMBL	CHEMBL1595
IUPHAR/BPS	7594
PharmaGKB	PA449322
KEGG Drug	D01481
PubChem CID	5284543
ChEBI	135276
CAS Number	125-28-0

Drug Properties

Molecular Weight	301.17
ALogP	-0.962
MLogP	3
XLogP	0.687
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	41.93
RO5 Violation	0