NPASS drugs

Drug Information

Drug ID:	NPD3051
Drug Name:	Dihydrocodeine Bitartrate
Molecular Formula:	C18H23NO3.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1O)C
Standard InCHI:	InChI=1S/C18H23NO3.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,13-,17-,18-;/m0./s1
Standard InCHIKey:	ZGSZBVAEVPSPFM-FFHNEAJVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3051

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	199
0.1-0.2	1071
0.2-0.3	2448
0.3-0.4	7092
0.4-0.5	6251
0.5-0.6	7209
0.6-0.7	5525
0.7-0.8	890
0.8-0.85	166
0.85-0.9	35
0.9-0.95	4
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	0.9367	NPC124657
High Similarity	0.929	NPC180756
High Similarity	0.929	NPC323443
High Similarity	0.9036	NPC305847
High Similarity	0.8982	NPC302449
High Similarity	0.8909	NPC329969
High Similarity	0.881	NPC115906
High Similarity	0.869	NPC118633
High Similarity	0.869	NPC294790
High Similarity	0.869	NPC148693
High Similarity	0.8639	NPC126284
High Similarity	0.8606	NPC205421
High Similarity	0.8606	NPC117188
High Similarity	0.8606	NPC474931
High Similarity	0.8606	NPC158376
High Similarity	0.8606	NPC12053
High Similarity	0.8606	NPC81218
High Similarity	0.8606	NPC145832
High Similarity	0.8606	NPC306555
High Similarity	0.8598	NPC196447
High Similarity	0.8598	NPC78222
High Similarity	0.8598	NPC96603
High Similarity	0.8598	NPC253043
High Similarity	0.8598	NPC477563
High Similarity	0.8598	NPC306843
High Similarity	0.8598	NPC212794
High Similarity	0.8598	NPC13504
High Similarity	0.8598	NPC136508
High Similarity	0.8547	NPC214629
High Similarity	0.8538	NPC248642
High Similarity	0.8537	NPC1229
High Similarity	0.8537	NPC324144
High Similarity	0.8528	NPC166014
High Similarity	0.8528	NPC27410
High Similarity	0.8528	NPC249274
High Similarity	0.8519	NPC476572
High Similarity	0.8519	NPC129603
High Similarity	0.8509	NPC325871
High Similarity	0.8509	NPC99659
Intermediate Similarity	0.8488	NPC156576
Intermediate Similarity	0.8485	NPC225774
Intermediate Similarity	0.8475	NPC66909
Intermediate Similarity	0.8471	NPC114364
Intermediate Similarity	0.8471	NPC320223
Intermediate Similarity	0.8462	NPC199465
Intermediate Similarity	0.8462	NPC128560
Intermediate Similarity	0.8462	NPC229166
Intermediate Similarity	0.8438	NPC326316
Intermediate Similarity	0.8438	NPC81733
Intermediate Similarity	0.8434	NPC476432
Intermediate Similarity	0.8434	NPC24264
Intermediate Similarity	0.8434	NPC219341
Intermediate Similarity	0.8421	NPC99179
Intermediate Similarity	0.8415	NPC205167
Intermediate Similarity	0.8405	NPC40389
Intermediate Similarity	0.8405	NPC78359
Intermediate Similarity	0.8405	NPC315707
Intermediate Similarity	0.8405	NPC148014
Intermediate Similarity	0.8405	NPC65490
Intermediate Similarity	0.8393	NPC168753
Intermediate Similarity	0.8393	NPC118274
Intermediate Similarity	0.8383	NPC150879
Intermediate Similarity	0.8383	NPC247389
Intermediate Similarity	0.8383	NPC298979
Intermediate Similarity	0.8373	NPC302527
Intermediate Similarity	0.8373	NPC167546
Intermediate Similarity	0.8373	NPC16805
Intermediate Similarity	0.8352	NPC475754
Intermediate Similarity	0.8344	NPC147091
Intermediate Similarity	0.8343	NPC239775
Intermediate Similarity	0.8324	NPC275132
Intermediate Similarity	0.8303	NPC18402
Intermediate Similarity	0.8303	NPC266753
Intermediate Similarity	0.8303	NPC160298
Intermediate Similarity	0.8303	NPC306902
Intermediate Similarity	0.8303	NPC4304
Intermediate Similarity	0.8303	NPC232924
Intermediate Similarity	0.8303	NPC477559
Intermediate Similarity	0.8294	NPC66341
Intermediate Similarity	0.8294	NPC477020
Intermediate Similarity	0.8294	NPC192135
Intermediate Similarity	0.8287	NPC254045
Intermediate Similarity	0.8287	NPC64576
Intermediate Similarity	0.8287	NPC201055
Intermediate Similarity	0.8287	NPC151470
Intermediate Similarity	0.8286	NPC214116
Intermediate Similarity	0.8284	NPC26240
Intermediate Similarity	0.8284	NPC477562
Intermediate Similarity	0.8284	NPC311991
Intermediate Similarity	0.8284	NPC69712
Intermediate Similarity	0.8274	NPC210918
Intermediate Similarity	0.8242	NPC67346
Intermediate Similarity	0.8218	NPC476575
Intermediate Similarity	0.8218	NPC116284
Intermediate Similarity	0.8214	NPC81247
Intermediate Similarity	0.8214	NPC476573
Intermediate Similarity	0.8214	NPC35627
Intermediate Similarity	0.8204	NPC320104
Intermediate Similarity	0.8204	NPC233650
Intermediate Similarity	0.8193	NPC475780
Intermediate Similarity	0.8187	NPC2314
Intermediate Similarity	0.8171	NPC244112
Intermediate Similarity	0.8171	NPC135772
Intermediate Similarity	0.817	NPC325568
Intermediate Similarity	0.8166	NPC181653
Intermediate Similarity	0.8166	NPC210140
Intermediate Similarity	0.8166	NPC190332
Intermediate Similarity	0.8161	NPC476574
Intermediate Similarity	0.8161	NPC312918
Intermediate Similarity	0.8161	NPC477561
Intermediate Similarity	0.8161	NPC155442
Intermediate Similarity	0.8155	NPC255607
Intermediate Similarity	0.8155	NPC134858
Intermediate Similarity	0.8155	NPC3375
Intermediate Similarity	0.815	NPC15919
Intermediate Similarity	0.8144	NPC60186
Intermediate Similarity	0.8142	NPC97086
Intermediate Similarity	0.8142	NPC140577
Intermediate Similarity	0.8142	NPC43069
Intermediate Similarity	0.814	NPC477558
Intermediate Similarity	0.814	NPC187678
Intermediate Similarity	0.814	NPC304675
Intermediate Similarity	0.8129	NPC19520
Intermediate Similarity	0.8129	NPC149090
Intermediate Similarity	0.8121	NPC126519
Intermediate Similarity	0.8121	NPC203784
Intermediate Similarity	0.8121	NPC170503
Intermediate Similarity	0.8118	NPC204908
Intermediate Similarity	0.8118	NPC266176
Intermediate Similarity	0.8118	NPC82533
Intermediate Similarity	0.8118	NPC290759
Intermediate Similarity	0.8118	NPC158148
Intermediate Similarity	0.8118	NPC83198
Intermediate Similarity	0.8103	NPC267408
Intermediate Similarity	0.8103	NPC220961
Intermediate Similarity	0.8103	NPC474507
Intermediate Similarity	0.8101	NPC478093
Intermediate Similarity	0.8095	NPC218614
Intermediate Similarity	0.8095	NPC293871
Intermediate Similarity	0.8095	NPC124433
Intermediate Similarity	0.8092	NPC148709
Intermediate Similarity	0.8092	NPC237044
Intermediate Similarity	0.8092	NPC476577
Intermediate Similarity	0.8092	NPC173416
Intermediate Similarity	0.8086	NPC477565
Intermediate Similarity	0.8086	NPC103379
Intermediate Similarity	0.8075	NPC191376
Intermediate Similarity	0.8075	NPC179825
Intermediate Similarity	0.8075	NPC476151
Intermediate Similarity	0.8075	NPC321505
Intermediate Similarity	0.807	NPC6152
Intermediate Similarity	0.8063	NPC185838
Intermediate Similarity	0.8061	NPC39701
Intermediate Similarity	0.8061	NPC276588
Intermediate Similarity	0.8061	NPC110416
Intermediate Similarity	0.8061	NPC189266
Intermediate Similarity	0.8061	NPC204828
Intermediate Similarity	0.8061	NPC469817
Intermediate Similarity	0.8061	NPC193949
Intermediate Similarity	0.8061	NPC249797
Intermediate Similarity	0.8061	NPC5238
Intermediate Similarity	0.8061	NPC127674
Intermediate Similarity	0.8061	NPC172765
Intermediate Similarity	0.8061	NPC295691
Intermediate Similarity	0.8061	NPC184026
Intermediate Similarity	0.8061	NPC54379
Intermediate Similarity	0.8061	NPC207757
Intermediate Similarity	0.8061	NPC278799
Intermediate Similarity	0.8061	NPC2413
Intermediate Similarity	0.8059	NPC252960
Intermediate Similarity	0.8059	NPC100566
Intermediate Similarity	0.8056	NPC478092
Intermediate Similarity	0.8056	NPC478091
Intermediate Similarity	0.8056	NPC30182
Intermediate Similarity	0.8056	NPC473589
Intermediate Similarity	0.8047	NPC169743
Intermediate Similarity	0.8046	NPC474325
Intermediate Similarity	0.8043	NPC232533
Intermediate Similarity	0.8037	NPC274026
Intermediate Similarity	0.8035	NPC49353
Intermediate Similarity	0.8034	NPC237579
Intermediate Similarity	0.8025	NPC7467
Intermediate Similarity	0.8025	NPC147390
Intermediate Similarity	0.8025	NPC246587
Intermediate Similarity	0.8025	NPC135538
Intermediate Similarity	0.8025	NPC428
Intermediate Similarity	0.8025	NPC476571
Intermediate Similarity	0.8025	NPC24233
Intermediate Similarity	0.8024	NPC92191
Intermediate Similarity	0.8024	NPC59028
Intermediate Similarity	0.8023	NPC477640
Intermediate Similarity	0.8023	NPC470739
Intermediate Similarity	0.8023	NPC225597
Intermediate Similarity	0.8012	NPC58766
Intermediate Similarity	0.8012	NPC241055
Intermediate Similarity	0.8012	NPC475686
Intermediate Similarity	0.8011	NPC233718
Intermediate Similarity	0.8	NPC244554
Intermediate Similarity	0.8	NPC264850
Intermediate Similarity	0.8	NPC474745

Drug Structure

NPD3051 OpenBabel08211702562D 37 40 0 0 1 0 0 0 0 0999 V2000 0.4623 -5.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 -0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -5.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -2.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -4.3411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6898 -3.9016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9733 -5.2200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9733 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 -2.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 -4.3411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2121 -3.9016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9286 -4.3411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -5.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -1.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 -3.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5868 -1.8493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7860 -2.3116 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3876 -2.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9853 -1.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5868 -0.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7860 -3.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 -3.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1883 -1.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9853 -0.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1845 -2.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 -5.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 -0.4623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5868 -3.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1883 -0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -1.8493 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 33 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	301.17
ALogP	-1.0806
MLogP	3
XLogP	1.569
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	41.93
RO5 Violation	0