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.


  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

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