NPASS drugs

Drug Information

Drug ID:	NPD3109
Drug Name:	Dextromethorphan Hydrobromide Monohydrate
Molecular Formula:	C18H25NO.BrH.H2O
Canonical SMILES:	COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)N(CC1)C.O.Br
Standard InCHI:	InChI=1S/C18H25NO.BrH.H2O/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H;1H2/t15-,17+,18+;;/m1../s1
Standard InCHIKey:	STTADZBLEUMJRG-IKNOHUQMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3109

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	212
0.1-0.2	1258
0.2-0.3	3302
0.3-0.4	8363
0.4-0.5	4505
0.5-0.6	9949
0.6-0.7	2847
0.7-0.8	411
0.8-0.85	34
0.85-0.9	7
0.9-0.95	1
0.95-1	1

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	NPC325568
High Similarity	0.9037	NPC470925
High Similarity	0.8855	NPC89769
High Similarity	0.8855	NPC126859
High Similarity	0.8855	NPC259665
High Similarity	0.8779	NPC124802
High Similarity	0.8702	NPC8305
High Similarity	0.8702	NPC66177
High Similarity	0.8702	NPC268763
Intermediate Similarity	0.8444	NPC149379
Intermediate Similarity	0.8414	NPC326316
Intermediate Similarity	0.8414	NPC81733
Intermediate Similarity	0.8267	NPC475780
Intermediate Similarity	0.8264	NPC95075
Intermediate Similarity	0.8264	NPC144863
Intermediate Similarity	0.8264	NPC90844
Intermediate Similarity	0.8264	NPC253883
Intermediate Similarity	0.8163	NPC85747
Intermediate Similarity	0.8163	NPC8337
Intermediate Similarity	0.8156	NPC314682
Intermediate Similarity	0.8151	NPC219162
Intermediate Similarity	0.8151	NPC92541
Intermediate Similarity	0.8133	NPC476572
Intermediate Similarity	0.8121	NPC325871
Intermediate Similarity	0.8121	NPC99659
Intermediate Similarity	0.8099	NPC328750
Intermediate Similarity	0.8099	NPC188163
Intermediate Similarity	0.8099	NPC213206
Intermediate Similarity	0.8099	NPC474915
Intermediate Similarity	0.8092	NPC321133
Intermediate Similarity	0.8067	NPC180756
Intermediate Similarity	0.8067	NPC126519
Intermediate Similarity	0.8067	NPC323443
Intermediate Similarity	0.8067	NPC203784
Intermediate Similarity	0.8067	NPC170503
Intermediate Similarity	0.8062	NPC33900
Intermediate Similarity	0.8026	NPC306902
Intermediate Similarity	0.8026	NPC27410
Intermediate Similarity	0.8026	NPC232924
Intermediate Similarity	0.8026	NPC266753
Intermediate Similarity	0.8026	NPC166014
Intermediate Similarity	0.8026	NPC160298
Intermediate Similarity	0.8026	NPC477559
Intermediate Similarity	0.7987	NPC26601
Intermediate Similarity	0.7986	NPC136860
Intermediate Similarity	0.7986	NPC128019
Intermediate Similarity	0.7986	NPC476567
Intermediate Similarity	0.7959	NPC7467
Intermediate Similarity	0.7959	NPC130941
Intermediate Similarity	0.7923	NPC312105
Intermediate Similarity	0.7922	NPC1229
Intermediate Similarity	0.7914	NPC118419
Intermediate Similarity	0.7891	NPC476144
Intermediate Similarity	0.7891	NPC210437
Intermediate Similarity	0.7891	NPC51957
Intermediate Similarity	0.7891	NPC106295
Intermediate Similarity	0.7891	NPC16107
Intermediate Similarity	0.7881	NPC76079
Intermediate Similarity	0.7881	NPC123323
Intermediate Similarity	0.7877	NPC185838
Intermediate Similarity	0.7871	NPC225774
Intermediate Similarity	0.7867	NPC470924
Intermediate Similarity	0.7852	NPC217277
Intermediate Similarity	0.7821	NPC219341
Intermediate Similarity	0.7821	NPC476432
Intermediate Similarity	0.7821	NPC24264
Intermediate Similarity	0.7817	NPC167944
Intermediate Similarity	0.7817	NPC231884
Intermediate Similarity	0.7817	NPC42793
Intermediate Similarity	0.7806	NPC324144
Intermediate Similarity	0.7792	NPC226428
Intermediate Similarity	0.7771	NPC145832
Intermediate Similarity	0.7771	NPC158376
Intermediate Similarity	0.7771	NPC474931
Intermediate Similarity	0.7771	NPC306555
Intermediate Similarity	0.7771	NPC117188
Intermediate Similarity	0.7771	NPC205421
Intermediate Similarity	0.7771	NPC247389
Intermediate Similarity	0.7771	NPC12053
Intermediate Similarity	0.7771	NPC298979
Intermediate Similarity	0.7771	NPC81218
Intermediate Similarity	0.777	NPC191376
Intermediate Similarity	0.777	NPC321505
Intermediate Similarity	0.777	NPC476151
Intermediate Similarity	0.777	NPC179825
Intermediate Similarity	0.777	NPC160193
Intermediate Similarity	0.7763	NPC244112
Intermediate Similarity	0.7756	NPC3375
Intermediate Similarity	0.7756	NPC16805
Intermediate Similarity	0.7756	NPC196447
Intermediate Similarity	0.7756	NPC96603
Intermediate Similarity	0.7756	NPC212794
Intermediate Similarity	0.7756	NPC136508
Intermediate Similarity	0.7756	NPC78222
Intermediate Similarity	0.7756	NPC255607
Intermediate Similarity	0.7756	NPC13504
Intermediate Similarity	0.7756	NPC302527
Intermediate Similarity	0.7756	NPC167546
Intermediate Similarity	0.7756	NPC477563
Intermediate Similarity	0.7756	NPC306843
Intermediate Similarity	0.7756	NPC253043
Intermediate Similarity	0.775	NPC329969
Intermediate Similarity	0.7746	NPC11147
Intermediate Similarity	0.7727	NPC221864
Intermediate Similarity	0.7727	NPC25648
Intermediate Similarity	0.7722	NPC241055
Intermediate Similarity	0.7718	NPC428
Intermediate Similarity	0.7718	NPC246587
Intermediate Similarity	0.7718	NPC147390
Intermediate Similarity	0.7718	NPC24233
Intermediate Similarity	0.7718	NPC475959
Intermediate Similarity	0.7718	NPC476571
Intermediate Similarity	0.7718	NPC135538
Intermediate Similarity	0.7707	NPC86144
Intermediate Similarity	0.7707	NPC304659
Intermediate Similarity	0.7707	NPC81247
Intermediate Similarity	0.7707	NPC476573
Intermediate Similarity	0.7707	NPC35627
Intermediate Similarity	0.7707	NPC124657
Intermediate Similarity	0.7677	NPC205255
Intermediate Similarity	0.7677	NPC119649
Intermediate Similarity	0.7677	NPC235143
Intermediate Similarity	0.7677	NPC271388
Intermediate Similarity	0.7677	NPC230956
Intermediate Similarity	0.7669	NPC115906
Intermediate Similarity	0.7667	NPC103379
Intermediate Similarity	0.7667	NPC477565
Intermediate Similarity	0.7662	NPC79328
Intermediate Similarity	0.766	NPC474200
Intermediate Similarity	0.7658	NPC210918
Intermediate Similarity	0.7643	NPC168409
Intermediate Similarity	0.7639	NPC193528
Intermediate Similarity	0.7635	NPC145304
Intermediate Similarity	0.7635	NPC130926
Intermediate Similarity	0.7628	NPC79402
Intermediate Similarity	0.7628	NPC80759
Intermediate Similarity	0.7616	NPC97221
Intermediate Similarity	0.7616	NPC151895
Intermediate Similarity	0.7616	NPC192768
Intermediate Similarity	0.7616	NPC88249
Intermediate Similarity	0.7616	NPC220858
Intermediate Similarity	0.7613	NPC7393
Intermediate Similarity	0.7597	NPC146288
Intermediate Similarity	0.7597	NPC247639
Intermediate Similarity	0.7597	NPC25084
Intermediate Similarity	0.7597	NPC186063
Intermediate Similarity	0.758	NPC189470
Intermediate Similarity	0.758	NPC233650
Intermediate Similarity	0.7574	NPC475839
Intermediate Similarity	0.7566	NPC476568
Intermediate Similarity	0.7562	NPC168753
Intermediate Similarity	0.7562	NPC118274
Intermediate Similarity	0.7561	NPC298339
Intermediate Similarity	0.755	NPC207824
Intermediate Similarity	0.755	NPC60538
Intermediate Similarity	0.7547	NPC204947
Intermediate Similarity	0.7538	NPC470723
Intermediate Similarity	0.7532	NPC80129
Intermediate Similarity	0.7532	NPC127674
Intermediate Similarity	0.7532	NPC249797
Intermediate Similarity	0.7532	NPC39701
Intermediate Similarity	0.7532	NPC216459
Intermediate Similarity	0.7532	NPC78733
Intermediate Similarity	0.7532	NPC169743
Intermediate Similarity	0.7532	NPC172765
Intermediate Similarity	0.7532	NPC5238
Intermediate Similarity	0.7532	NPC184026
Intermediate Similarity	0.7532	NPC295691
Intermediate Similarity	0.7532	NPC41178
Intermediate Similarity	0.7532	NPC134858
Intermediate Similarity	0.7532	NPC2413
Intermediate Similarity	0.7532	NPC138487
Intermediate Similarity	0.7532	NPC193949
Intermediate Similarity	0.7532	NPC204828
Intermediate Similarity	0.7532	NPC189266
Intermediate Similarity	0.7532	NPC278799
Intermediate Similarity	0.7532	NPC276588
Intermediate Similarity	0.7532	NPC207757
Intermediate Similarity	0.7532	NPC54379
Intermediate Similarity	0.7532	NPC110416
Intermediate Similarity	0.7532	NPC469817
Intermediate Similarity	0.7532	NPC187022
Intermediate Similarity	0.7518	NPC152946
Intermediate Similarity	0.7517	NPC253429
Intermediate Similarity	0.7516	NPC239775
Intermediate Similarity	0.7516	NPC210148
Intermediate Similarity	0.7516	NPC149090
Intermediate Similarity	0.7516	NPC233029
Intermediate Similarity	0.7516	NPC19520
Intermediate Similarity	0.75	NPC118804
Intermediate Similarity	0.75	NPC172403
Intermediate Similarity	0.75	NPC477080
Intermediate Similarity	0.75	NPC186889
Intermediate Similarity	0.7484	NPC29647
Intermediate Similarity	0.7484	NPC147091
Intermediate Similarity	0.7483	NPC323204
Intermediate Similarity	0.7469	NPC477020
Intermediate Similarity	0.7469	NPC66341
Intermediate Similarity	0.7469	NPC285941
Intermediate Similarity	0.7469	NPC192135

Drug Structure

NPD3109 OpenBabel08211702562D 24 25 0 0 1 0 0 0 0 0999 V2000 0.4986 -0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4135 -3.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 -4.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -3.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -3.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -2.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 -2.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 -1.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 -2.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -2.8583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8220 -2.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -1.8610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8248 -2.3592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4621 -0.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4133 -2.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -1.2350 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -6.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -6.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -6.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 1 0 0 0 16 18 1 0 0 0 0 17 11 1 1 0 0 0 17 19 1 0 0 0 0 18 8 1 1 0 0 0 22 23 1 0 0 0 0 22 24 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	271.19
ALogP	-0.591
MLogP	3.22
XLogP	4.207
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	12.47
RO5 Violation	0