NPASS drugs

Drug Information

Drug ID:	NPD1950
Drug Name:	Epinastine
Molecular Formula:	C16H15N3
Canonical SMILES:	N=C1NCC2N1c1ccccc1Cc1c2cccc1
Standard InCHI:	InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)
Standard InCHIKey:	WHWZLSFABNNENI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1950

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	691
0.1-0.2	5507
0.2-0.3	13378
0.3-0.4	7107
0.4-0.5	2866
0.5-0.6	1067
0.6-0.7	254
0.7-0.8	19
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	0.8333	NPC475915
Intermediate Similarity	0.7955	NPC145754
Intermediate Similarity	0.7937	NPC313673
Intermediate Similarity	0.7655	NPC109787
Intermediate Similarity	0.7612	NPC252794
Intermediate Similarity	0.7422	NPC314141
Intermediate Similarity	0.7397	NPC204141
Intermediate Similarity	0.736	NPC79618
Intermediate Similarity	0.7308	NPC288232
Intermediate Similarity	0.7285	NPC476297
Intermediate Similarity	0.7273	NPC317642
Intermediate Similarity	0.7165	NPC164802
Intermediate Similarity	0.7165	NPC302790
Intermediate Similarity	0.7097	NPC291610
Intermediate Similarity	0.7087	NPC434
Intermediate Similarity	0.7083	NPC322040
Intermediate Similarity	0.7068	NPC192209
Intermediate Similarity	0.705	NPC476950
Intermediate Similarity	0.7023	NPC296163
Intermediate Similarity	0.7023	NPC187036
Remote Similarity	0.6992	NPC125416
Remote Similarity	0.6968	NPC222029
Remote Similarity	0.6966	NPC325252
Remote Similarity	0.6959	NPC63157
Remote Similarity	0.6959	NPC473868
Remote Similarity	0.6948	NPC476219
Remote Similarity	0.694	NPC313449
Remote Similarity	0.6923	NPC276085
Remote Similarity	0.6918	NPC125746
Remote Similarity	0.6897	NPC198988
Remote Similarity	0.6885	NPC329430
Remote Similarity	0.6875	NPC316104
Remote Similarity	0.6875	NPC162417
Remote Similarity	0.686	NPC108800
Remote Similarity	0.6849	NPC218268
Remote Similarity	0.6835	NPC470203
Remote Similarity	0.6824	NPC88097
Remote Similarity	0.6792	NPC247987
Remote Similarity	0.6776	NPC143872
Remote Similarity	0.6772	NPC470204
Remote Similarity	0.6772	NPC68650
Remote Similarity	0.6765	NPC264580
Remote Similarity	0.6732	NPC21605
Remote Similarity	0.6694	NPC191444
Remote Similarity	0.6667	NPC471123
Remote Similarity	0.6645	NPC33421
Remote Similarity	0.6645	NPC66936
Remote Similarity	0.6641	NPC474430
Remote Similarity	0.6623	NPC114209
Remote Similarity	0.6621	NPC22079
Remote Similarity	0.6612	NPC176858
Remote Similarity	0.6601	NPC264589
Remote Similarity	0.6581	NPC473329
Remote Similarity	0.6573	NPC250361
Remote Similarity	0.6568	NPC256288
Remote Similarity	0.6562	NPC122141
Remote Similarity	0.6556	NPC59084
Remote Similarity	0.6556	NPC115611
Remote Similarity	0.6556	NPC2949
Remote Similarity	0.6555	NPC229477
Remote Similarity	0.6554	NPC267508
Remote Similarity	0.6545	NPC242269
Remote Similarity	0.6538	NPC206592
Remote Similarity	0.6532	NPC469330
Remote Similarity	0.6529	NPC2933
Remote Similarity	0.651	NPC96102
Remote Similarity	0.6507	NPC476689
Remote Similarity	0.6507	NPC476687
Remote Similarity	0.6507	NPC476685
Remote Similarity	0.6504	NPC470926
Remote Similarity	0.65	NPC475990
Remote Similarity	0.65	NPC318065
Remote Similarity	0.65	NPC56765
Remote Similarity	0.65	NPC474880
Remote Similarity	0.65	NPC221786
Remote Similarity	0.65	NPC300238
Remote Similarity	0.65	NPC206819
Remote Similarity	0.65	NPC258046
Remote Similarity	0.6494	NPC470440
Remote Similarity	0.6491	NPC259626
Remote Similarity	0.649	NPC110126
Remote Similarity	0.649	NPC73767
Remote Similarity	0.6483	NPC473762
Remote Similarity	0.6483	NPC9856
Remote Similarity	0.6474	NPC318086
Remote Similarity	0.6471	NPC169016
Remote Similarity	0.6471	NPC311330
Remote Similarity	0.6467	NPC105127
Remote Similarity	0.6467	NPC469560
Remote Similarity	0.6467	NPC84911
Remote Similarity	0.6463	NPC475450
Remote Similarity	0.6456	NPC325903
Remote Similarity	0.6453	NPC473615
Remote Similarity	0.6452	NPC288838
Remote Similarity	0.6447	NPC469767
Remote Similarity	0.6447	NPC469780
Remote Similarity	0.6447	NPC469779
Remote Similarity	0.6447	NPC469761
Remote Similarity	0.6447	NPC469783
Remote Similarity	0.6447	NPC469768
Remote Similarity	0.6447	NPC469784
Remote Similarity	0.6438	NPC473587
Remote Similarity	0.6429	NPC240088
Remote Similarity	0.6429	NPC473380
Remote Similarity	0.6424	NPC130251
Remote Similarity	0.642	NPC225018
Remote Similarity	0.6419	NPC473930
Remote Similarity	0.6416	NPC229484
Remote Similarity	0.6414	NPC209389
Remote Similarity	0.641	NPC469811
Remote Similarity	0.6408	NPC283130
Remote Similarity	0.6408	NPC328683
Remote Similarity	0.6405	NPC469766
Remote Similarity	0.64	NPC29886
Remote Similarity	0.64	NPC261195
Remote Similarity	0.6398	NPC41257
Remote Similarity	0.6395	NPC475428
Remote Similarity	0.6387	NPC119677
Remote Similarity	0.6387	NPC134825
Remote Similarity	0.6382	NPC312092
Remote Similarity	0.6382	NPC301760
Remote Similarity	0.6382	NPC471164
Remote Similarity	0.6379	NPC292675
Remote Similarity	0.6369	NPC321911
Remote Similarity	0.6364	NPC20144
Remote Similarity	0.6358	NPC229173
Remote Similarity	0.6353	NPC16659
Remote Similarity	0.6352	NPC232798
Remote Similarity	0.6351	NPC179365
Remote Similarity	0.6349	NPC108339
Remote Similarity	0.6346	NPC63545
Remote Similarity	0.6345	NPC478079
Remote Similarity	0.6341	NPC195507
Remote Similarity	0.6341	NPC2165
Remote Similarity	0.634	NPC279081
Remote Similarity	0.6335	NPC469428
Remote Similarity	0.6335	NPC286427
Remote Similarity	0.6333	NPC325599
Remote Similarity	0.6329	NPC53947
Remote Similarity	0.6316	NPC307191
Remote Similarity	0.6306	NPC201380
Remote Similarity	0.6306	NPC179787
Remote Similarity	0.6303	NPC49217
Remote Similarity	0.6301	NPC328590
Remote Similarity	0.6301	NPC307396
Remote Similarity	0.6294	NPC41174
Remote Similarity	0.6294	NPC265710
Remote Similarity	0.6282	NPC469735
Remote Similarity	0.6275	NPC2823
Remote Similarity	0.627	NPC7067
Remote Similarity	0.6267	NPC300299
Remote Similarity	0.626	NPC111233
Remote Similarity	0.626	NPC30445
Remote Similarity	0.6258	NPC136002
Remote Similarity	0.6258	NPC190296
Remote Similarity	0.625	NPC192533
Remote Similarity	0.6243	NPC108011
Remote Similarity	0.6242	NPC101165
Remote Similarity	0.6242	NPC280864
Remote Similarity	0.6242	NPC17751
Remote Similarity	0.6242	NPC469740
Remote Similarity	0.6242	NPC82295
Remote Similarity	0.6234	NPC284635
Remote Similarity	0.6234	NPC230002
Remote Similarity	0.6228	NPC194411
Remote Similarity	0.6226	NPC40070
Remote Similarity	0.6226	NPC475763
Remote Similarity	0.6224	NPC268534
Remote Similarity	0.6212	NPC469974
Remote Similarity	0.6207	NPC27740
Remote Similarity	0.6203	NPC477134
Remote Similarity	0.6198	NPC133162
Remote Similarity	0.6188	NPC117032
Remote Similarity	0.6183	NPC239854
Remote Similarity	0.6182	NPC271797
Remote Similarity	0.6182	NPC317105
Remote Similarity	0.6182	NPC21174
Remote Similarity	0.6182	NPC90723
Remote Similarity	0.618	NPC79213
Remote Similarity	0.6179	NPC262295
Remote Similarity	0.6178	NPC159856
Remote Similarity	0.6178	NPC314372
Remote Similarity	0.6174	NPC53044
Remote Similarity	0.6174	NPC282398
Remote Similarity	0.6172	NPC471320
Remote Similarity	0.6172	NPC471319
Remote Similarity	0.6169	NPC22082
Remote Similarity	0.6169	NPC104483
Remote Similarity	0.6169	NPC186284
Remote Similarity	0.6165	NPC313362
Remote Similarity	0.6164	NPC2272
Remote Similarity	0.6164	NPC37548
Remote Similarity	0.6159	NPC215584
Remote Similarity	0.6159	NPC44773
Remote Similarity	0.6154	NPC285622
Remote Similarity	0.6154	NPC257490
Remote Similarity	0.6149	NPC295021
Remote Similarity	0.6149	NPC226662
Remote Similarity	0.6144	NPC150259
Remote Similarity	0.6135	NPC216643

Drug Structure

NPD1950 OpenBabel08211701392D 21 24 0 0 1 0 0 0 0 0999 V2000 -2.5355 2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 2.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 -0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0896 -0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -1.3890 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 0.9331 -2.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 -2.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001074
DrugBank	DB00751
ChEMBL	CHEMBL1106
IUPHAR/BPS	7176
PharmaGKB	PA164764489
KEGG Drug	D01713
PubChem CID	3241
ChEBI	51032
CAS Number	80012-43-7

Drug Properties

Molecular Weight	249.13
ALogP	-0.0521
MLogP	2.89
XLogP	5.767
HDA	3
HBD	2
Rotatable Bonds	0
TPSA	39.12
RO5 Violation	1