NPASS drugs

Drug Information

Drug ID:	NPD4107
Drug Name:	Acetyldihydrocodeine
Molecular Formula:	C20H25NO4
Canonical SMILES:	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1OC(=O)C)C
Standard InCHI:	InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
Standard InCHIKey:	LGGDXXJAGWBUSL-BKRJIHRRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4107

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	261
0.1-0.2	1192
0.2-0.3	2687
0.3-0.4	6916
0.4-0.5	6585
0.5-0.6	6517
0.6-0.7	6429
0.7-0.8	280
0.8-0.85	11
0.85-0.9	2
0.9-0.95	8
0.95-1	2

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	0.9832	NPC311781
High Similarity	0.9663	NPC174783
High Similarity	0.9454	NPC67346
High Similarity	0.9348	NPC43069
High Similarity	0.9348	NPC140577
High Similarity	0.9243	NPC97086
High Similarity	0.9162	NPC214629
High Similarity	0.914	NPC232533
High Similarity	0.9048	NPC157958
High Similarity	0.9037	NPC243483
High Similarity	0.8889	NPC115906
High Similarity	0.8796	NPC126211
Intermediate Similarity	0.8415	NPC35680
Intermediate Similarity	0.8377	NPC66909
Intermediate Similarity	0.828	NPC298339
Intermediate Similarity	0.8112	NPC254045
Intermediate Similarity	0.8112	NPC64576
Intermediate Similarity	0.8112	NPC151470
Intermediate Similarity	0.8112	NPC201055
Intermediate Similarity	0.8111	NPC475780
Intermediate Similarity	0.8105	NPC162694
Intermediate Similarity	0.8063	NPC141440
Intermediate Similarity	0.8054	NPC227683
Intermediate Similarity	0.7979	NPC196231
Intermediate Similarity	0.795	NPC476500
Intermediate Similarity	0.7949	NPC33256
Intermediate Similarity	0.7944	NPC323443
Intermediate Similarity	0.7944	NPC180756
Intermediate Similarity	0.7889	NPC244191
Intermediate Similarity	0.7817	NPC279665
Intermediate Similarity	0.7755	NPC94499
Intermediate Similarity	0.7722	NPC8337
Intermediate Similarity	0.7722	NPC85747
Intermediate Similarity	0.7708	NPC305847
Intermediate Similarity	0.7701	NPC284842
Intermediate Similarity	0.77	NPC474427
Intermediate Similarity	0.7688	NPC293624
Intermediate Similarity	0.7685	NPC80472
Intermediate Similarity	0.7668	NPC302449
Intermediate Similarity	0.7656	NPC149285
Intermediate Similarity	0.7656	NPC27887
Intermediate Similarity	0.7647	NPC124657
Intermediate Similarity	0.7638	NPC474432
Intermediate Similarity	0.7638	NPC475713
Intermediate Similarity	0.7614	NPC63152
Intermediate Similarity	0.76	NPC73020
Intermediate Similarity	0.76	NPC215098
Intermediate Similarity	0.76	NPC70290
Intermediate Similarity	0.76	NPC124302
Intermediate Similarity	0.76	NPC46744
Intermediate Similarity	0.76	NPC14622
Intermediate Similarity	0.7594	NPC3375
Intermediate Similarity	0.7594	NPC255607
Intermediate Similarity	0.7561	NPC326895
Intermediate Similarity	0.754	NPC476569
Intermediate Similarity	0.7537	NPC286135
Intermediate Similarity	0.7526	NPC298071
Intermediate Similarity	0.7526	NPC474708
Intermediate Similarity	0.7525	NPC314100
Intermediate Similarity	0.7525	NPC120671
Intermediate Similarity	0.7525	NPC226652
Intermediate Similarity	0.7525	NPC72788
Intermediate Similarity	0.7524	NPC476495
Intermediate Similarity	0.7524	NPC106840
Intermediate Similarity	0.7524	NPC94687
Intermediate Similarity	0.7512	NPC83019
Intermediate Similarity	0.75	NPC477258
Intermediate Similarity	0.7488	NPC46990
Intermediate Similarity	0.7474	NPC220961
Intermediate Similarity	0.7474	NPC475845
Intermediate Similarity	0.7463	NPC204580
Intermediate Similarity	0.7461	NPC241704
Intermediate Similarity	0.7459	NPC133817
Intermediate Similarity	0.7459	NPC476443
Intermediate Similarity	0.7451	NPC119818
Intermediate Similarity	0.7451	NPC2173
Intermediate Similarity	0.7451	NPC328700
Intermediate Similarity	0.7451	NPC202771
Intermediate Similarity	0.7433	NPC26353
Intermediate Similarity	0.7433	NPC226428
Intermediate Similarity	0.7424	NPC166979
Intermediate Similarity	0.7424	NPC237579
Intermediate Similarity	0.7421	NPC474324
Intermediate Similarity	0.7421	NPC132054
Intermediate Similarity	0.7421	NPC57812
Intermediate Similarity	0.7407	NPC35345
Intermediate Similarity	0.7405	NPC10429
Intermediate Similarity	0.7404	NPC476496
Intermediate Similarity	0.7385	NPC32154
Intermediate Similarity	0.7382	NPC279768
Intermediate Similarity	0.7382	NPC41689
Intermediate Similarity	0.7374	NPC230098
Intermediate Similarity	0.7368	NPC24264
Intermediate Similarity	0.7368	NPC476432
Intermediate Similarity	0.7366	NPC475747
Intermediate Similarity	0.7363	NPC71821
Intermediate Similarity	0.7337	NPC476579
Intermediate Similarity	0.733	NPC247389
Intermediate Similarity	0.733	NPC207971
Intermediate Similarity	0.7327	NPC470646
Intermediate Similarity	0.7326	NPC476572
Intermediate Similarity	0.7316	NPC16805
Intermediate Similarity	0.7316	NPC302527
Intermediate Similarity	0.7316	NPC225774
Intermediate Similarity	0.7316	NPC167546
Intermediate Similarity	0.7312	NPC325871
Intermediate Similarity	0.7312	NPC99659
Intermediate Similarity	0.7306	NPC67978
Intermediate Similarity	0.7306	NPC303581
Intermediate Similarity	0.7302	NPC153631
Intermediate Similarity	0.7296	NPC474745
Intermediate Similarity	0.7287	NPC106786
Intermediate Similarity	0.7287	NPC118804
Intermediate Similarity	0.7286	NPC169387
Intermediate Similarity	0.7286	NPC477259
Intermediate Similarity	0.7282	NPC222524
Intermediate Similarity	0.7277	NPC219341
Intermediate Similarity	0.7277	NPC38964
Intermediate Similarity	0.7268	NPC329992
Intermediate Similarity	0.7264	NPC226708
Intermediate Similarity	0.7263	NPC59567
Intermediate Similarity	0.7256	NPC256422
Intermediate Similarity	0.725	NPC208890
Intermediate Similarity	0.7245	NPC474325
Intermediate Similarity	0.7243	NPC475180
Intermediate Similarity	0.7243	NPC474305
Intermediate Similarity	0.724	NPC210918
Intermediate Similarity	0.724	NPC308156
Intermediate Similarity	0.7238	NPC27220
Intermediate Similarity	0.7231	NPC304675
Intermediate Similarity	0.7231	NPC308267
Intermediate Similarity	0.723	NPC473746
Intermediate Similarity	0.7225	NPC216092
Intermediate Similarity	0.722	NPC476220
Intermediate Similarity	0.722	NPC160113
Intermediate Similarity	0.7216	NPC302392
Intermediate Similarity	0.7212	NPC268077
Intermediate Similarity	0.7211	NPC472299
Intermediate Similarity	0.7211	NPC68619
Intermediate Similarity	0.7209	NPC82056
Intermediate Similarity	0.7202	NPC473766
Intermediate Similarity	0.7202	NPC473753
Intermediate Similarity	0.7196	NPC7059
Intermediate Similarity	0.7194	NPC237044
Intermediate Similarity	0.7194	NPC474470
Intermediate Similarity	0.7189	NPC474306
Intermediate Similarity	0.7189	NPC472839
Intermediate Similarity	0.7189	NPC475848
Intermediate Similarity	0.7188	NPC154922
Intermediate Similarity	0.7188	NPC474858
Intermediate Similarity	0.7186	NPC475981
Intermediate Similarity	0.7186	NPC474746
Intermediate Similarity	0.7173	NPC139876
Intermediate Similarity	0.7173	NPC243509
Intermediate Similarity	0.7173	NPC471003
Intermediate Similarity	0.7166	NPC121615
Intermediate Similarity	0.7166	NPC294511
Intermediate Similarity	0.7165	NPC255787
Intermediate Similarity	0.7165	NPC291742
Intermediate Similarity	0.7158	NPC306902
Intermediate Similarity	0.7158	NPC477559
Intermediate Similarity	0.7158	NPC473368
Intermediate Similarity	0.7158	NPC123153
Intermediate Similarity	0.7158	NPC232924
Intermediate Similarity	0.7158	NPC160298
Intermediate Similarity	0.7158	NPC266753
Intermediate Similarity	0.7157	NPC294790
Intermediate Similarity	0.7157	NPC118633
Intermediate Similarity	0.7157	NPC148693
Intermediate Similarity	0.7157	NPC309692
Intermediate Similarity	0.7151	NPC81733
Intermediate Similarity	0.7151	NPC228842
Intermediate Similarity	0.7151	NPC326316
Intermediate Similarity	0.715	NPC475779
Intermediate Similarity	0.715	NPC55470
Intermediate Similarity	0.715	NPC18306
Intermediate Similarity	0.7143	NPC308943
Intermediate Similarity	0.7143	NPC329969
Intermediate Similarity	0.7136	NPC248642
Intermediate Similarity	0.7135	NPC476035
Intermediate Similarity	0.7135	NPC475039
Intermediate Similarity	0.7135	NPC14499
Intermediate Similarity	0.7135	NPC180306
Intermediate Similarity	0.7135	NPC470088
Intermediate Similarity	0.7128	NPC19520
Intermediate Similarity	0.7128	NPC149090
Intermediate Similarity	0.7121	NPC126284
Intermediate Similarity	0.7121	NPC99179
Intermediate Similarity	0.712	NPC15764
Intermediate Similarity	0.712	NPC33320
Intermediate Similarity	0.712	NPC8389
Intermediate Similarity	0.7114	NPC474009
Intermediate Similarity	0.7113	NPC86469
Intermediate Similarity	0.7113	NPC173149
Intermediate Similarity	0.7113	NPC179015
Intermediate Similarity	0.7113	NPC241055
Intermediate Similarity	0.7112	NPC470924
Intermediate Similarity	0.7108	NPC469816
Intermediate Similarity	0.7108	NPC469815
Intermediate Similarity	0.71	NPC475566

Drug Structure

NPD4107 OpenBabel08211704332D 25 29 0 0 1 0 0 0 0 0999 V2000 1.4976 -2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1324 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -1.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -2.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -1.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9388 -0.4273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7184 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -1.7094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4585 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -0.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4585 -0.4273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6790 -0.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 -0.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 2.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 -2.1367 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 1 11 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 11 22 2 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 14 10 1 6 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 1 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 1 0 0 0 19 25 1 0 0 0 0 20 8 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01538
ChEMBL	CHEMBL3092041
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135453
CAS Number	3861-72-1

Drug Properties

Molecular Weight	343.18
ALogP	-0.5829
MLogP	3.11
XLogP	1.427
HDA	5
HBD	0
Rotatable Bonds	6
TPSA	48
RO5 Violation	0