NPASS drugs

Drug Information

Drug ID:	NPD3432
Drug Name:	Alcaftadine
Molecular Formula:	C19H21N3O
Canonical SMILES:	O=Cc1cnc2n1CCc1c(C2=C2CCN(CC2)C)cccc1
Standard InCHI:	InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
Standard InCHIKey:	MWTBKTRZPHJQLH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3432

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	409
0.1-0.2	3389
0.2-0.3	15705
0.3-0.4	7726
0.4-0.5	1974
0.5-0.6	1483
0.6-0.7	201
0.7-0.8	3
0.8-0.85	0
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	0.7403	NPC317054
Intermediate Similarity	0.715	NPC116555
Intermediate Similarity	0.7029	NPC282531
Remote Similarity	0.6984	NPC102755
Remote Similarity	0.6957	NPC267811
Remote Similarity	0.6949	NPC469975
Remote Similarity	0.6923	NPC478182
Remote Similarity	0.6911	NPC476341
Remote Similarity	0.6878	NPC73994
Remote Similarity	0.6789	NPC16659
Remote Similarity	0.6772	NPC83774
Remote Similarity	0.6758	NPC293487
Remote Similarity	0.6754	NPC191415
Remote Similarity	0.6737	NPC265710
Remote Similarity	0.6702	NPC61011
Remote Similarity	0.6685	NPC476297
Remote Similarity	0.6667	NPC300238
Remote Similarity	0.6667	NPC478183
Remote Similarity	0.6667	NPC114637
Remote Similarity	0.6649	NPC478184
Remote Similarity	0.6635	NPC54981
Remote Similarity	0.6612	NPC124276
Remote Similarity	0.6601	NPC54537
Remote Similarity	0.6598	NPC46895
Remote Similarity	0.6597	NPC240088
Remote Similarity	0.6597	NPC473380
Remote Similarity	0.6595	NPC242116
Remote Similarity	0.6595	NPC470203
Remote Similarity	0.6595	NPC478185
Remote Similarity	0.6584	NPC81535
Remote Similarity	0.6576	NPC80681
Remote Similarity	0.6575	NPC470323
Remote Similarity	0.6555	NPC242923
Remote Similarity	0.6545	NPC267078
Remote Similarity	0.6545	NPC935
Remote Similarity	0.6543	NPC70949
Remote Similarity	0.6541	NPC470204
Remote Similarity	0.6528	NPC24864
Remote Similarity	0.652	NPC469308
Remote Similarity	0.6516	NPC474357
Remote Similarity	0.651	NPC234987
Remote Similarity	0.6508	NPC91895
Remote Similarity	0.6508	NPC32534
Remote Similarity	0.65	NPC470111
Remote Similarity	0.65	NPC114209
Remote Similarity	0.65	NPC326422
Remote Similarity	0.6492	NPC293216
Remote Similarity	0.649	NPC71238
Remote Similarity	0.6489	NPC56233
Remote Similarity	0.6484	NPC472260
Remote Similarity	0.6484	NPC217021
Remote Similarity	0.6484	NPC470679
Remote Similarity	0.6477	NPC12649
Remote Similarity	0.6471	NPC265100
Remote Similarity	0.6429	NPC40070
Remote Similarity	0.6429	NPC473878
Remote Similarity	0.6413	NPC476219
Remote Similarity	0.641	NPC113626
Remote Similarity	0.6406	NPC469529
Remote Similarity	0.6402	NPC238945
Remote Similarity	0.64	NPC226184
Remote Similarity	0.64	NPC76544
Remote Similarity	0.64	NPC167285
Remote Similarity	0.6389	NPC467188
Remote Similarity	0.6377	NPC317701
Remote Similarity	0.6364	NPC472288
Remote Similarity	0.6359	NPC251391
Remote Similarity	0.6349	NPC42372
Remote Similarity	0.6343	NPC308906
Remote Similarity	0.6341	NPC237414
Remote Similarity	0.633	NPC225018
Remote Similarity	0.6327	NPC470677
Remote Similarity	0.6324	NPC209362
Remote Similarity	0.6319	NPC201380
Remote Similarity	0.6319	NPC179787
Remote Similarity	0.6319	NPC100726
Remote Similarity	0.6304	NPC70406
Remote Similarity	0.63	NPC472289
Remote Similarity	0.6294	NPC471609
Remote Similarity	0.6294	NPC159125
Remote Similarity	0.6293	NPC474916
Remote Similarity	0.6284	NPC321911
Remote Similarity	0.6281	NPC141612
Remote Similarity	0.6281	NPC17273
Remote Similarity	0.6281	NPC135601
Remote Similarity	0.6277	NPC122141
Remote Similarity	0.6271	NPC150259
Remote Similarity	0.627	NPC281094
Remote Similarity	0.6268	NPC472259
Remote Similarity	0.6264	NPC63545
Remote Similarity	0.6264	NPC256893
Remote Similarity	0.6264	NPC478186
Remote Similarity	0.6263	NPC21429
Remote Similarity	0.6257	NPC129721
Remote Similarity	0.6256	NPC284775
Remote Similarity	0.625	NPC313889
Remote Similarity	0.6243	NPC71236
Remote Similarity	0.6237	NPC120070
Remote Similarity	0.6233	NPC116622
Remote Similarity	0.6232	NPC121327
Remote Similarity	0.623	NPC105811
Remote Similarity	0.623	NPC469811
Remote Similarity	0.6223	NPC477591
Remote Similarity	0.6215	NPC471603
Remote Similarity	0.6204	NPC177996
Remote Similarity	0.6204	NPC147983
Remote Similarity	0.6203	NPC51054
Remote Similarity	0.6201	NPC104483
Remote Similarity	0.6196	NPC123906
Remote Similarity	0.6195	NPC128244
Remote Similarity	0.6193	NPC88110
Remote Similarity	0.619	NPC100104
Remote Similarity	0.619	NPC470680
Remote Similarity	0.6188	NPC324091
Remote Similarity	0.6186	NPC282247
Remote Similarity	0.6185	NPC313823
Remote Similarity	0.6185	NPC471589
Remote Similarity	0.6183	NPC325903
Remote Similarity	0.6181	NPC285923
Remote Similarity	0.6181	NPC108011
Remote Similarity	0.618	NPC314102
Remote Similarity	0.618	NPC251722
Remote Similarity	0.618	NPC65408
Remote Similarity	0.6178	NPC233380
Remote Similarity	0.6176	NPC474180
Remote Similarity	0.6176	NPC188821
Remote Similarity	0.6172	NPC57398
Remote Similarity	0.6172	NPC143977
Remote Similarity	0.617	NPC236711
Remote Similarity	0.6166	NPC116961
Remote Similarity	0.6162	NPC307191
Remote Similarity	0.6154	NPC265605
Remote Similarity	0.6154	NPC48564
Remote Similarity	0.6154	NPC182570
Remote Similarity	0.6154	NPC469938
Remote Similarity	0.615	NPC133003
Remote Similarity	0.6146	NPC280638
Remote Similarity	0.6146	NPC49217
Remote Similarity	0.6141	NPC477974
Remote Similarity	0.6136	NPC17305
Remote Similarity	0.6129	NPC470732
Remote Similarity	0.6124	NPC216159
Remote Similarity	0.6122	NPC151635
Remote Similarity	0.6121	NPC123839
Remote Similarity	0.6117	NPC102592
Remote Similarity	0.6117	NPC79356
Remote Similarity	0.6111	NPC316811
Remote Similarity	0.6111	NPC32002
Remote Similarity	0.6111	NPC315348
Remote Similarity	0.6103	NPC266249
Remote Similarity	0.6101	NPC12100
Remote Similarity	0.61	NPC477003
Remote Similarity	0.6099	NPC20144
Remote Similarity	0.6096	NPC472833
Remote Similarity	0.6091	NPC237188
Remote Similarity	0.6089	NPC144474
Remote Similarity	0.6089	NPC133782
Remote Similarity	0.6089	NPC69843
Remote Similarity	0.6089	NPC527
Remote Similarity	0.6085	NPC472832
Remote Similarity	0.6085	NPC238457
Remote Similarity	0.6085	NPC18308
Remote Similarity	0.6085	NPC213914
Remote Similarity	0.6082	NPC65080
Remote Similarity	0.608	NPC471322
Remote Similarity	0.6071	NPC143603
Remote Similarity	0.607	NPC101676
Remote Similarity	0.6067	NPC296437
Remote Similarity	0.6065	NPC471194
Remote Similarity	0.6065	NPC153980
Remote Similarity	0.6065	NPC471193
Remote Similarity	0.6065	NPC6865
Remote Similarity	0.6061	NPC248462
Remote Similarity	0.6055	NPC471192
Remote Similarity	0.6053	NPC474492
Remote Similarity	0.6053	NPC56765
Remote Similarity	0.6053	NPC158055
Remote Similarity	0.6047	NPC476322
Remote Similarity	0.6043	NPC470233
Remote Similarity	0.604	NPC476527
Remote Similarity	0.6033	NPC204141
Remote Similarity	0.6033	NPC314372
Remote Similarity	0.6033	NPC470440
Remote Similarity	0.603	NPC314281
Remote Similarity	0.603	NPC40530
Remote Similarity	0.6023	NPC282398
Remote Similarity	0.6022	NPC73767
Remote Similarity	0.6021	NPC81229
Remote Similarity	0.6021	NPC255229
Remote Similarity	0.6019	NPC72956
Remote Similarity	0.6019	NPC198673
Remote Similarity	0.6012	NPC240136
Remote Similarity	0.6012	NPC471402
Remote Similarity	0.6012	NPC297486
Remote Similarity	0.6011	NPC190296
Remote Similarity	0.601	NPC167710
Remote Similarity	0.601	NPC477119
Remote Similarity	0.601	NPC157583
Remote Similarity	0.6009	NPC40455
Remote Similarity	0.6	NPC63109

Drug Structure

NPD3432 OpenBabel08211703112D 23 26 0 0 0 0 0 0 0 0999 V2000 -5.2459 1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 -2.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -2.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 -1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 -0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 1.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 1.2314 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 2.0884 -0.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 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 14 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 23 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001553
DrugBank	DB06766
ChEMBL	CHEMBL1201747
IUPHAR/BPS	7587
PharmaGKB	PA165958399
KEGG Drug	D06552
PubChem CID	19371515
ChEBI	71023
CAS Number	147084-10-4

Drug Properties

Molecular Weight	307.17
ALogP	0.8145
MLogP	3.11
XLogP	2.851
HDA	4
HBD	0
Rotatable Bonds	2
TPSA	38.13
RO5 Violation	0