NPASS drugs

Drug Information

Drug ID:	NPD1595
Drug Name:	Eslicarbazepine
Molecular Formula:	C15H14N2O2
Canonical SMILES:	O[C@H]1Cc2ccccc2N(c2c1cccc2)C(=N)O
Standard InCHI:	InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1
Standard InCHIKey:	BMPDWHIDQYTSHX-AWEZNQCLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1595

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	141
0.1-0.2	1147
0.2-0.3	7093
0.3-0.4	9245
0.4-0.5	9766
0.5-0.6	3180
0.6-0.7	304
0.7-0.8	14
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	0.7626	NPC226662
Intermediate Similarity	0.7554	NPC197680
Intermediate Similarity	0.7554	NPC259098
Intermediate Similarity	0.7353	NPC326232
Intermediate Similarity	0.7292	NPC184437
Intermediate Similarity	0.7287	NPC37584
Intermediate Similarity	0.7273	NPC476689
Intermediate Similarity	0.7273	NPC476687
Intermediate Similarity	0.7273	NPC476685
Intermediate Similarity	0.7185	NPC147957
Intermediate Similarity	0.7092	NPC325013
Intermediate Similarity	0.7051	NPC471132
Intermediate Similarity	0.7039	NPC470824
Intermediate Similarity	0.7037	NPC205652
Remote Similarity	0.6923	NPC250476
Remote Similarity	0.6912	NPC470550
Remote Similarity	0.6859	NPC288445
Remote Similarity	0.6831	NPC283130
Remote Similarity	0.6831	NPC328683
Remote Similarity	0.6795	NPC237649
Remote Similarity	0.6795	NPC300596
Remote Similarity	0.6791	NPC292758
Remote Similarity	0.6791	NPC65855
Remote Similarity	0.679	NPC85651
Remote Similarity	0.679	NPC88970
Remote Similarity	0.6768	NPC182131
Remote Similarity	0.6718	NPC178681
Remote Similarity	0.6716	NPC302790
Remote Similarity	0.6712	NPC101372
Remote Similarity	0.6711	NPC253476
Remote Similarity	0.6707	NPC471130
Remote Similarity	0.6667	NPC475594
Remote Similarity	0.6667	NPC314394
Remote Similarity	0.6646	NPC102423
Remote Similarity	0.6645	NPC472103
Remote Similarity	0.6644	NPC476950
Remote Similarity	0.6627	NPC471743
Remote Similarity	0.6627	NPC475607
Remote Similarity	0.6622	NPC231382
Remote Similarity	0.6608	NPC475685
Remote Similarity	0.6605	NPC469428
Remote Similarity	0.6601	NPC472243
Remote Similarity	0.6588	NPC474081
Remote Similarity	0.6585	NPC476231
Remote Similarity	0.6558	NPC43477
Remote Similarity	0.655	NPC475761
Remote Similarity	0.655	NPC474041
Remote Similarity	0.6545	NPC476118
Remote Similarity	0.6545	NPC292143
Remote Similarity	0.6545	NPC139506
Remote Similarity	0.6543	NPC141353
Remote Similarity	0.6529	NPC203754
Remote Similarity	0.6529	NPC150048
Remote Similarity	0.6524	NPC131718
Remote Similarity	0.6519	NPC161292
Remote Similarity	0.6509	NPC34508
Remote Similarity	0.65	NPC222982
Remote Similarity	0.65	NPC288232
Remote Similarity	0.6477	NPC473815
Remote Similarity	0.6475	NPC314141
Remote Similarity	0.6474	NPC60553
Remote Similarity	0.6471	NPC166667
Remote Similarity	0.6471	NPC329688
Remote Similarity	0.6471	NPC189812
Remote Similarity	0.6467	NPC278887
Remote Similarity	0.6463	NPC471122
Remote Similarity	0.646	NPC184161
Remote Similarity	0.6456	NPC146370
Remote Similarity	0.6456	NPC472100
Remote Similarity	0.6456	NPC264589
Remote Similarity	0.645	NPC158129
Remote Similarity	0.6446	NPC204867
Remote Similarity	0.6442	NPC10730
Remote Similarity	0.6442	NPC10875
Remote Similarity	0.6439	NPC228400
Remote Similarity	0.6439	NPC214200
Remote Similarity	0.6438	NPC144691
Remote Similarity	0.6438	NPC318086
Remote Similarity	0.6434	NPC215351
Remote Similarity	0.6434	NPC20142
Remote Similarity	0.6433	NPC311330
Remote Similarity	0.6418	NPC150254
Remote Similarity	0.6418	NPC304761
Remote Similarity	0.6418	NPC147000
Remote Similarity	0.6418	NPC226778
Remote Similarity	0.6415	NPC254798
Remote Similarity	0.6412	NPC290515
Remote Similarity	0.6412	NPC303611
Remote Similarity	0.6412	NPC474409
Remote Similarity	0.6412	NPC164514
Remote Similarity	0.6412	NPC226096
Remote Similarity	0.6412	NPC108606
Remote Similarity	0.6412	NPC313791
Remote Similarity	0.641	NPC472241
Remote Similarity	0.6409	NPC205403
Remote Similarity	0.6405	NPC159589
Remote Similarity	0.64	NPC314098
Remote Similarity	0.64	NPC471742
Remote Similarity	0.6397	NPC79618
Remote Similarity	0.6395	NPC293472
Remote Similarity	0.6391	NPC469915
Remote Similarity	0.6391	NPC126481
Remote Similarity	0.6391	NPC327226
Remote Similarity	0.6389	NPC130931
Remote Similarity	0.6383	NPC101139
Remote Similarity	0.637	NPC211551
Remote Similarity	0.6358	NPC472443
Remote Similarity	0.6358	NPC153769
Remote Similarity	0.6358	NPC270009
Remote Similarity	0.6347	NPC313757
Remote Similarity	0.6346	NPC314113
Remote Similarity	0.6343	NPC470317
Remote Similarity	0.634	NPC173295
Remote Similarity	0.6337	NPC129624
Remote Similarity	0.6328	NPC150308
Remote Similarity	0.6325	NPC27904
Remote Similarity	0.6325	NPC320064
Remote Similarity	0.6316	NPC208060
Remote Similarity	0.6312	NPC212799
Remote Similarity	0.631	NPC471124
Remote Similarity	0.6301	NPC268534
Remote Similarity	0.6289	NPC472242
Remote Similarity	0.6287	NPC224632
Remote Similarity	0.6286	NPC477891
Remote Similarity	0.6286	NPC192270
Remote Similarity	0.6286	NPC144114
Remote Similarity	0.6286	NPC475962
Remote Similarity	0.6284	NPC474479
Remote Similarity	0.6282	NPC242933
Remote Similarity	0.6279	NPC470548
Remote Similarity	0.6272	NPC472115
Remote Similarity	0.6272	NPC472114
Remote Similarity	0.6271	NPC476319
Remote Similarity	0.6266	NPC308197
Remote Similarity	0.6265	NPC291359
Remote Similarity	0.6258	NPC287358
Remote Similarity	0.6257	NPC18890
Remote Similarity	0.6257	NPC85482
Remote Similarity	0.625	NPC313466
Remote Similarity	0.625	NPC48938
Remote Similarity	0.625	NPC229353
Remote Similarity	0.625	NPC472444
Remote Similarity	0.625	NPC78154
Remote Similarity	0.6242	NPC29285
Remote Similarity	0.6242	NPC22082
Remote Similarity	0.6242	NPC186284
Remote Similarity	0.6235	NPC278874
Remote Similarity	0.6235	NPC317430
Remote Similarity	0.6235	NPC154293
Remote Similarity	0.6235	NPC44161
Remote Similarity	0.6229	NPC478032
Remote Similarity	0.6228	NPC472102
Remote Similarity	0.6228	NPC474058
Remote Similarity	0.6228	NPC309531
Remote Similarity	0.6225	NPC472245
Remote Similarity	0.6222	NPC474430
Remote Similarity	0.622	NPC26872
Remote Similarity	0.6213	NPC70172
Remote Similarity	0.6207	NPC283152
Remote Similarity	0.6205	NPC26850
Remote Similarity	0.6203	NPC470090
Remote Similarity	0.6196	NPC475763
Remote Similarity	0.6194	NPC237227
Remote Similarity	0.619	NPC230942
Remote Similarity	0.619	NPC315498
Remote Similarity	0.619	NPC286871
Remote Similarity	0.619	NPC472117
Remote Similarity	0.6188	NPC471598
Remote Similarity	0.6188	NPC92803
Remote Similarity	0.6182	NPC470507
Remote Similarity	0.6181	NPC313449
Remote Similarity	0.6178	NPC204156
Remote Similarity	0.6178	NPC47986
Remote Similarity	0.6178	NPC315051
Remote Similarity	0.6173	NPC242000
Remote Similarity	0.6171	NPC88363
Remote Similarity	0.6171	NPC72980
Remote Similarity	0.6168	NPC84508
Remote Similarity	0.6168	NPC230869
Remote Similarity	0.6163	NPC476688
Remote Similarity	0.6163	NPC105758
Remote Similarity	0.6163	NPC476686
Remote Similarity	0.6159	NPC76327
Remote Similarity	0.6159	NPC434
Remote Similarity	0.6159	NPC278451
Remote Similarity	0.6158	NPC19679
Remote Similarity	0.6154	NPC189116
Remote Similarity	0.6154	NPC159319
Remote Similarity	0.6154	NPC311276
Remote Similarity	0.6149	NPC134586
Remote Similarity	0.6148	NPC291610
Remote Similarity	0.6145	NPC94167
Remote Similarity	0.6145	NPC172937
Remote Similarity	0.6145	NPC315257
Remote Similarity	0.6145	NPC90415
Remote Similarity	0.6141	NPC470787
Remote Similarity	0.6141	NPC242209
Remote Similarity	0.6141	NPC472539
Remote Similarity	0.6141	NPC472540
Remote Similarity	0.6139	NPC168861

Drug Structure

NPD1595 OpenBabel08211701082D 22 24 0 0 1 0 0 0 0 0999 V2000 -2.9693 -0.3720 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 -2.5355 0.5290 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 -2.4060 -1.1982 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 -1.5382 0.6037 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 -0.9749 -2.0245 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 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 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 0.0000 -2.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2225 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 1.2697 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 0.2225 -3.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 1.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -3.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 2.6300 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 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 1 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000619
DrugBank
ChEMBL
IUPHAR/BPS	7350
PharmaGKB
KEGG Drug
PubChem CID	9881504
ChEBI
CAS Number

Drug Properties

Molecular Weight	254.11
ALogP	-0.5228
MLogP	2.67
XLogP	4.851
HDA	4
HBD	3
Rotatable Bonds	3
TPSA	67.55
RO5 Violation	0