NPASS drugs

Drug Information

Drug ID:	NPD1027
Drug Name:	Dexmedetomidine Hydrochloride
Molecular Formula:	C13H16N2.ClH
Canonical SMILES:	Cc1cccc(c1C)[C@@H](c1cnc[nH]1)C.Cl
Standard InCHI:	InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1
Standard InCHIKey:	VPNGEIHDPSLNMU-MERQFXBCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1027

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	819
0.1-0.2	7974
0.2-0.3	14714
0.3-0.4	4155
0.4-0.5	1837
0.5-0.6	1021
0.6-0.7	316
0.7-0.8	52
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
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	0.86	NPC282531
Intermediate Similarity	0.8333	NPC300238
Intermediate Similarity	0.7826	NPC470204
Intermediate Similarity	0.7778	NPC470203
Intermediate Similarity	0.7595	NPC114209
Intermediate Similarity	0.7515	NPC317054
Intermediate Similarity	0.75	NPC122141
Intermediate Similarity	0.7438	NPC321911
Intermediate Similarity	0.7421	NPC143872
Intermediate Similarity	0.7375	NPC201380
Intermediate Similarity	0.7375	NPC179787
Intermediate Similarity	0.7375	NPC469811
Intermediate Similarity	0.7372	NPC73767
Intermediate Similarity	0.7355	NPC84911
Intermediate Similarity	0.7325	NPC469783
Intermediate Similarity	0.7325	NPC469784
Intermediate Similarity	0.7325	NPC469761
Intermediate Similarity	0.7325	NPC469767
Intermediate Similarity	0.7325	NPC469768
Intermediate Similarity	0.7325	NPC469779
Intermediate Similarity	0.7325	NPC469780
Intermediate Similarity	0.7312	NPC63545
Intermediate Similarity	0.729	NPC96102
Intermediate Similarity	0.729	NPC29886
Intermediate Similarity	0.729	NPC216159
Intermediate Similarity	0.729	NPC261195
Intermediate Similarity	0.7278	NPC469766
Intermediate Similarity	0.7261	NPC110126
Intermediate Similarity	0.725	NPC204141
Intermediate Similarity	0.7244	NPC105127
Intermediate Similarity	0.72	NPC307191
Intermediate Similarity	0.7195	NPC325903
Intermediate Similarity	0.7184	NPC265710
Intermediate Similarity	0.7169	NPC286427
Intermediate Similarity	0.7143	NPC314372
Intermediate Similarity	0.7143	NPC16659
Intermediate Similarity	0.7126	NPC473380
Intermediate Similarity	0.7126	NPC41257
Intermediate Similarity	0.7126	NPC206819
Intermediate Similarity	0.7126	NPC240088
Intermediate Similarity	0.7126	NPC56765
Intermediate Similarity	0.7126	NPC318065
Intermediate Similarity	0.7125	NPC190296
Intermediate Similarity	0.7118	NPC49217
Intermediate Similarity	0.7107	NPC279081
Intermediate Similarity	0.7101	NPC90723
Intermediate Similarity	0.7097	NPC469308
Intermediate Similarity	0.7073	NPC53947
Intermediate Similarity	0.7066	NPC236711
Intermediate Similarity	0.7041	NPC225018
Intermediate Similarity	0.7032	NPC82295
Intermediate Similarity	0.7031	NPC54981
Intermediate Similarity	0.7019	NPC42483
Intermediate Similarity	0.7	NPC230002
Remote Similarity	0.697	NPC105818
Remote Similarity	0.697	NPC24678
Remote Similarity	0.6963	NPC116555
Remote Similarity	0.6951	NPC471957
Remote Similarity	0.6946	NPC476219
Remote Similarity	0.6946	NPC476297
Remote Similarity	0.6933	NPC159856
Remote Similarity	0.6928	NPC470233
Remote Similarity	0.6918	NPC125746
Remote Similarity	0.6901	NPC317105
Remote Similarity	0.6894	NPC115611
Remote Similarity	0.689	NPC288838
Remote Similarity	0.6886	NPC73952
Remote Similarity	0.6886	NPC200214
Remote Similarity	0.6886	NPC469760
Remote Similarity	0.6886	NPC469786
Remote Similarity	0.6886	NPC469765
Remote Similarity	0.6886	NPC25008
Remote Similarity	0.6886	NPC469763
Remote Similarity	0.6886	NPC259644
Remote Similarity	0.6882	NPC215584
Remote Similarity	0.6882	NPC44773
Remote Similarity	0.6875	NPC71238
Remote Similarity	0.6875	NPC474958
Remote Similarity	0.686	NPC17751
Remote Similarity	0.686	NPC280864
Remote Similarity	0.6855	NPC218268
Remote Similarity	0.6855	NPC325252
Remote Similarity	0.6848	NPC470111
Remote Similarity	0.6845	NPC80597
Remote Similarity	0.6845	NPC75540
Remote Similarity	0.6845	NPC212376
Remote Similarity	0.6845	NPC211572
Remote Similarity	0.6845	NPC70922
Remote Similarity	0.6839	NPC194411
Remote Similarity	0.6833	NPC108011
Remote Similarity	0.6826	NPC469975
Remote Similarity	0.6826	NPC470823
Remote Similarity	0.6804	NPC113369
Remote Similarity	0.68	NPC82331
Remote Similarity	0.6792	NPC198988
Remote Similarity	0.6786	NPC141926
Remote Similarity	0.6786	NPC282247
Remote Similarity	0.678	NPC280852
Remote Similarity	0.677	NPC8590
Remote Similarity	0.6768	NPC238945
Remote Similarity	0.6765	NPC216643
Remote Similarity	0.6763	NPC274229
Remote Similarity	0.6746	NPC34844
Remote Similarity	0.6726	NPC216713
Remote Similarity	0.6723	NPC275305
Remote Similarity	0.6723	NPC37423
Remote Similarity	0.6709	NPC101165
Remote Similarity	0.6706	NPC469785
Remote Similarity	0.6705	NPC247987
Remote Similarity	0.669	NPC155498
Remote Similarity	0.6688	NPC27740
Remote Similarity	0.6686	NPC201700
Remote Similarity	0.6683	NPC267811
Remote Similarity	0.6667	NPC111132
Remote Similarity	0.6667	NPC469762
Remote Similarity	0.6648	NPC68354
Remote Similarity	0.6648	NPC477119
Remote Similarity	0.6648	NPC97343
Remote Similarity	0.6647	NPC253687
Remote Similarity	0.6646	NPC22079
Remote Similarity	0.6646	NPC475428
Remote Similarity	0.6631	NPC188821
Remote Similarity	0.6631	NPC474180
Remote Similarity	0.6629	NPC49954
Remote Similarity	0.6629	NPC160105
Remote Similarity	0.6629	NPC474561
Remote Similarity	0.6628	NPC135141
Remote Similarity	0.6628	NPC92796
Remote Similarity	0.6626	NPC88097
Remote Similarity	0.6611	NPC215795
Remote Similarity	0.6611	NPC176199
Remote Similarity	0.6609	NPC311276
Remote Similarity	0.6605	NPC150259
Remote Similarity	0.6604	NPC475450
Remote Similarity	0.6585	NPC59084
Remote Similarity	0.6582	NPC473587
Remote Similarity	0.657	NPC69843
Remote Similarity	0.6568	NPC33421
Remote Similarity	0.6566	NPC471603
Remote Similarity	0.6562	NPC54537
Remote Similarity	0.6552	NPC282231
Remote Similarity	0.655	NPC120070
Remote Similarity	0.6545	NPC473868
Remote Similarity	0.6545	NPC63157
Remote Similarity	0.6541	NPC282398
Remote Similarity	0.6536	NPC280297
Remote Similarity	0.6519	NPC473762
Remote Similarity	0.6514	NPC40779
Remote Similarity	0.6514	NPC194640
Remote Similarity	0.65	NPC471322
Remote Similarity	0.65	NPC179365
Remote Similarity	0.6494	NPC131718
Remote Similarity	0.6494	NPC279918
Remote Similarity	0.6492	NPC474389
Remote Similarity	0.6488	NPC316069
Remote Similarity	0.6485	NPC2949
Remote Similarity	0.648	NPC314603
Remote Similarity	0.6473	NPC323244
Remote Similarity	0.6464	NPC151939
Remote Similarity	0.6453	NPC477815
Remote Similarity	0.6452	NPC41174
Remote Similarity	0.645	NPC21605
Remote Similarity	0.6448	NPC191415
Remote Similarity	0.6437	NPC230869
Remote Similarity	0.6433	NPC245244
Remote Similarity	0.6433	NPC166424
Remote Similarity	0.6433	NPC146373
Remote Similarity	0.6432	NPC477118
Remote Similarity	0.6429	NPC11126
Remote Similarity	0.6429	NPC213468
Remote Similarity	0.6429	NPC470440
Remote Similarity	0.642	NPC149265
Remote Similarity	0.6416	NPC51054
Remote Similarity	0.6404	NPC63751
Remote Similarity	0.6402	NPC477167
Remote Similarity	0.6402	NPC473342
Remote Similarity	0.6402	NPC304187
Remote Similarity	0.6402	NPC477166
Remote Similarity	0.6398	NPC477120
Remote Similarity	0.6395	NPC232798
Remote Similarity	0.6393	NPC300688
Remote Similarity	0.6392	NPC250361
Remote Similarity	0.6389	NPC477611
Remote Similarity	0.6387	NPC265605
Remote Similarity	0.6387	NPC182570
Remote Similarity	0.6387	NPC48564
Remote Similarity	0.6386	NPC284635
Remote Similarity	0.6378	NPC473376
Remote Similarity	0.6378	NPC284678
Remote Similarity	0.6378	NPC228835
Remote Similarity	0.6376	NPC327613
Remote Similarity	0.6375	NPC329896
Remote Similarity	0.6375	NPC475090
Remote Similarity	0.6375	NPC475105
Remote Similarity	0.6374	NPC40070
Remote Similarity	0.6364	NPC169433
Remote Similarity	0.6364	NPC156003
Remote Similarity	0.6358	NPC473930
Remote Similarity	0.6354	NPC293216
Remote Similarity	0.6354	NPC471579

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	200.13
ALogP	0.997
MLogP	2.67
XLogP	4.596
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	28.68
RO5 Violation	0