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

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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

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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