NPASS drugs

Drug Information

Drug ID:	NPD5885
Drug Name:	Mizolastine
Molecular Formula:	C24H25FN6O
Canonical SMILES:	Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C
Standard InCHI:	InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
Standard InCHIKey:	PVLJETXTTWAYEW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5885

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	634
0.1-0.2	9293
0.2-0.3	9976
0.3-0.4	6936
0.4-0.5	2065
0.5-0.6	1492
0.6-0.7	477
0.7-0.8	16
0.8-0.85	1
0.85-0.9	0
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
Intermediate Similarity	0.8095	NPC472289
Intermediate Similarity	0.7707	NPC471603
Intermediate Similarity	0.7606	NPC317054
Intermediate Similarity	0.7447	NPC164664
Intermediate Similarity	0.7277	NPC208060
Intermediate Similarity	0.7231	NPC477891
Intermediate Similarity	0.7225	NPC105758
Intermediate Similarity	0.7225	NPC476688
Intermediate Similarity	0.7225	NPC476686
Intermediate Similarity	0.7211	NPC278874
Intermediate Similarity	0.7143	NPC144114
Intermediate Similarity	0.7136	NPC469308
Intermediate Similarity	0.709	NPC224632
Intermediate Similarity	0.705	NPC254762
Intermediate Similarity	0.7032	NPC130570
Intermediate Similarity	0.7027	NPC40070
Intermediate Similarity	0.7005	NPC476219
Remote Similarity	0.6995	NPC242923
Remote Similarity	0.6973	NPC282531
Remote Similarity	0.6968	NPC103687
Remote Similarity	0.6968	NPC132631
Remote Similarity	0.6968	NPC2497
Remote Similarity	0.6952	NPC475070
Remote Similarity	0.6943	NPC39092
Remote Similarity	0.6927	NPC250178
Remote Similarity	0.6912	NPC324149
Remote Similarity	0.6911	NPC470203
Remote Similarity	0.6886	NPC30540
Remote Similarity	0.6875	NPC478182
Remote Similarity	0.6861	NPC107160
Remote Similarity	0.6859	NPC470204
Remote Similarity	0.6859	NPC25899
Remote Similarity	0.6853	NPC280852
Remote Similarity	0.6835	NPC476041
Remote Similarity	0.6835	NPC304926
Remote Similarity	0.6828	NPC114209
Remote Similarity	0.6828	NPC470111
Remote Similarity	0.6825	NPC120070
Remote Similarity	0.6823	NPC124542
Remote Similarity	0.6823	NPC59779
Remote Similarity	0.6823	NPC478185
Remote Similarity	0.6823	NPC225018
Remote Similarity	0.6823	NPC471177
Remote Similarity	0.6809	NPC470233
Remote Similarity	0.6809	NPC469975
Remote Similarity	0.6788	NPC97367
Remote Similarity	0.675	NPC24864
Remote Similarity	0.6746	NPC265576
Remote Similarity	0.6737	NPC476297
Remote Similarity	0.6736	NPC48192
Remote Similarity	0.6724	NPC171393
Remote Similarity	0.6724	NPC295452
Remote Similarity	0.6719	NPC300238
Remote Similarity	0.6719	NPC293487
Remote Similarity	0.6718	NPC56233
Remote Similarity	0.6717	NPC297034
Remote Similarity	0.6701	NPC317105
Remote Similarity	0.6701	NPC478184
Remote Similarity	0.67	NPC476341
Remote Similarity	0.6697	NPC213530
Remote Similarity	0.6697	NPC193267
Remote Similarity	0.6684	NPC325903
Remote Similarity	0.6684	NPC122141
Remote Similarity	0.6667	NPC195507
Remote Similarity	0.6667	NPC53144
Remote Similarity	0.6667	NPC471178
Remote Similarity	0.6667	NPC2165
Remote Similarity	0.6667	NPC200836
Remote Similarity	0.6636	NPC470500
Remote Similarity	0.6633	NPC469938
Remote Similarity	0.6633	NPC49217
Remote Similarity	0.6633	NPC478183
Remote Similarity	0.6633	NPC471579
Remote Similarity	0.6623	NPC160666
Remote Similarity	0.662	NPC116555
Remote Similarity	0.6613	NPC20144
Remote Similarity	0.6602	NPC230805
Remote Similarity	0.6601	NPC471609
Remote Similarity	0.6588	NPC474916
Remote Similarity	0.6569	NPC108011
Remote Similarity	0.6567	NPC477861
Remote Similarity	0.6567	NPC326575
Remote Similarity	0.6566	NPC91895
Remote Similarity	0.6561	NPC179787
Remote Similarity	0.6561	NPC201380
Remote Similarity	0.656	NPC5145
Remote Similarity	0.6558	NPC472259
Remote Similarity	0.6557	NPC313421
Remote Similarity	0.6555	NPC472067
Remote Similarity	0.6555	NPC329541
Remote Similarity	0.6555	NPC472066
Remote Similarity	0.6555	NPC472031
Remote Similarity	0.6547	NPC308906
Remote Similarity	0.6546	NPC135141
Remote Similarity	0.6546	NPC92796
Remote Similarity	0.6545	NPC282247
Remote Similarity	0.6543	NPC86288
Remote Similarity	0.6542	NPC211813
Remote Similarity	0.6537	NPC158055
Remote Similarity	0.6532	NPC267811
Remote Similarity	0.6529	NPC63109
Remote Similarity	0.6528	NPC475288
Remote Similarity	0.6526	NPC321911
Remote Similarity	0.6522	NPC314102
Remote Similarity	0.6522	NPC251722
Remote Similarity	0.652	NPC48938
Remote Similarity	0.6509	NPC212213
Remote Similarity	0.6508	NPC63545
Remote Similarity	0.6498	NPC473362
Remote Similarity	0.6498	NPC166492
Remote Similarity	0.6495	NPC129721
Remote Similarity	0.649	NPC231536
Remote Similarity	0.6489	NPC216221
Remote Similarity	0.6484	NPC123976
Remote Similarity	0.6484	NPC167860
Remote Similarity	0.6484	NPC85273
Remote Similarity	0.6482	NPC32534
Remote Similarity	0.6479	NPC476167
Remote Similarity	0.6474	NPC469811
Remote Similarity	0.6471	NPC307191
Remote Similarity	0.6471	NPC472068
Remote Similarity	0.6465	NPC182507
Remote Similarity	0.6463	NPC314954
Remote Similarity	0.6462	NPC477591
Remote Similarity	0.6455	NPC54981
Remote Similarity	0.6453	NPC12649
Remote Similarity	0.6447	NPC214980
Remote Similarity	0.6444	NPC77022
Remote Similarity	0.644	NPC288445
Remote Similarity	0.6436	NPC150048
Remote Similarity	0.6436	NPC42483
Remote Similarity	0.6436	NPC203754
Remote Similarity	0.6435	NPC69843
Remote Similarity	0.6434	NPC150447
Remote Similarity	0.6432	NPC192315
Remote Similarity	0.6429	NPC256893
Remote Similarity	0.6429	NPC149014
Remote Similarity	0.6425	NPC138842
Remote Similarity	0.6422	NPC16659
Remote Similarity	0.6419	NPC6215
Remote Similarity	0.641	NPC236711
Remote Similarity	0.6406	NPC105818
Remote Similarity	0.6406	NPC24678
Remote Similarity	0.6406	NPC314930
Remote Similarity	0.6406	NPC214827
Remote Similarity	0.64	NPC194411
Remote Similarity	0.6384	NPC173344
Remote Similarity	0.6378	NPC216159
Remote Similarity	0.6377	NPC15102
Remote Similarity	0.6376	NPC476124
Remote Similarity	0.6376	NPC476121
Remote Similarity	0.6373	NPC176199
Remote Similarity	0.6373	NPC265710
Remote Similarity	0.6373	NPC215795
Remote Similarity	0.6368	NPC280638
Remote Similarity	0.6368	NPC314372
Remote Similarity	0.6355	NPC472122
Remote Similarity	0.6355	NPC24594
Remote Similarity	0.6355	NPC239954
Remote Similarity	0.6348	NPC187145
Remote Similarity	0.6348	NPC323244
Remote Similarity	0.6346	NPC314573
Remote Similarity	0.6345	NPC255229
Remote Similarity	0.6345	NPC81229
Remote Similarity	0.6345	NPC229173
Remote Similarity	0.6344	NPC150259
Remote Similarity	0.6339	NPC177996
Remote Similarity	0.6339	NPC62995
Remote Similarity	0.6339	NPC471322
Remote Similarity	0.6339	NPC147983
Remote Similarity	0.6338	NPC242209
Remote Similarity	0.6336	NPC476451
Remote Similarity	0.6336	NPC21461
Remote Similarity	0.633	NPC284635
Remote Similarity	0.6328	NPC48564
Remote Similarity	0.6328	NPC182570
Remote Similarity	0.6328	NPC265605
Remote Similarity	0.6324	NPC59269
Remote Similarity	0.6324	NPC157583
Remote Similarity	0.6321	NPC198673
Remote Similarity	0.6319	NPC476131
Remote Similarity	0.6318	NPC475024
Remote Similarity	0.6318	NPC71238
Remote Similarity	0.6318	NPC477111
Remote Similarity	0.6313	NPC476322
Remote Similarity	0.6311	NPC266551
Remote Similarity	0.6311	NPC219963
Remote Similarity	0.6311	NPC161887
Remote Similarity	0.6309	NPC328924
Remote Similarity	0.6308	NPC267928
Remote Similarity	0.6305	NPC275305
Remote Similarity	0.6305	NPC37423
Remote Similarity	0.6301	NPC74619
Remote Similarity	0.6301	NPC238457
Remote Similarity	0.63	NPC98187
Remote Similarity	0.6298	NPC295228
Remote Similarity	0.6295	NPC250835
Remote Similarity	0.6295	NPC237740
Remote Similarity	0.6293	NPC133261
Remote Similarity	0.6288	NPC476817

Drug Structure

NPD5885 OpenBabel08211708292D 33 37 0 0 0 0 0 0 0 0999 V2000 -3.5686 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -4.5817 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 17 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 26 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 18 25 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 31 1 0 0 0 0 22 28 2 0 0 0 0 22 32 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001403
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65906
ChEBI
CAS Number

Drug Properties

Molecular Weight	432.21
ALogP	-0.4303
MLogP	3.22
XLogP	4.693
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	70.31
RO5 Violation	0