NPASS drugs

Drug Information

Drug ID:	NPD2387
Drug Name:	Eslicarbazepine Acetate
Molecular Formula:	C17H16N2O3
Canonical SMILES:	CC(=O)O[C@H]1Cc2ccccc2N(c2c1cccc2)C(=N)O
Standard InCHI:	InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1
Standard InCHIKey:	QIALRBLEEWJACW-INIZCTEOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2387

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	108
0.1-0.2	814
0.2-0.3	3451
0.3-0.4	9445
0.4-0.5	12054
0.5-0.6	4599
0.6-0.7	416
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	0.731	NPC325013
Intermediate Similarity	0.726	NPC250476
Intermediate Similarity	0.7067	NPC231382
Remote Similarity	0.6993	NPC173295
Remote Similarity	0.6933	NPC471132
Remote Similarity	0.6933	NPC122235
Remote Similarity	0.6899	NPC308197
Remote Similarity	0.6826	NPC474058
Remote Similarity	0.6826	NPC320064
Remote Similarity	0.6818	NPC184437
Remote Similarity	0.68	NPC475685
Remote Similarity	0.6797	NPC476687
Remote Similarity	0.6797	NPC476685
Remote Similarity	0.6797	NPC476689
Remote Similarity	0.679	NPC242000
Remote Similarity	0.6779	NPC226794
Remote Similarity	0.6776	NPC226662
Remote Similarity	0.6765	NPC278887
Remote Similarity	0.6746	NPC292143
Remote Similarity	0.6746	NPC139506
Remote Similarity	0.6711	NPC259098
Remote Similarity	0.6711	NPC197680
Remote Similarity	0.6711	NPC101372
Remote Similarity	0.671	NPC253476
Remote Similarity	0.6686	NPC469915
Remote Similarity	0.6667	NPC473815
Remote Similarity	0.6648	NPC321211
Remote Similarity	0.6647	NPC85482
Remote Similarity	0.6646	NPC319645
Remote Similarity	0.6608	NPC70172
Remote Similarity	0.6588	NPC85651
Remote Similarity	0.6582	NPC287358
Remote Similarity	0.6575	NPC147957
Remote Similarity	0.657	NPC182131
Remote Similarity	0.657	NPC472114
Remote Similarity	0.657	NPC472115
Remote Similarity	0.6562	NPC314113
Remote Similarity	0.6557	NPC475411
Remote Similarity	0.6548	NPC29285
Remote Similarity	0.6536	NPC470317
Remote Similarity	0.6534	NPC84347
Remote Similarity	0.6534	NPC471743
Remote Similarity	0.6534	NPC475607
Remote Similarity	0.6529	NPC27904
Remote Similarity	0.6525	NPC37584
Remote Similarity	0.6512	NPC471130
Remote Similarity	0.651	NPC326232
Remote Similarity	0.6503	NPC474059
Remote Similarity	0.65	NPC471742
Remote Similarity	0.65	NPC472243
Remote Similarity	0.65	NPC320394
Remote Similarity	0.6497	NPC186669
Remote Similarity	0.6497	NPC474081
Remote Similarity	0.6491	NPC476231
Remote Similarity	0.6491	NPC230942
Remote Similarity	0.6491	NPC88970
Remote Similarity	0.6491	NPC286871
Remote Similarity	0.6491	NPC315498
Remote Similarity	0.6485	NPC300596
Remote Similarity	0.6485	NPC237649
Remote Similarity	0.648	NPC475962
Remote Similarity	0.6477	NPC475594
Remote Similarity	0.6471	NPC310403
Remote Similarity	0.6471	NPC263709
Remote Similarity	0.6471	NPC63210
Remote Similarity	0.6471	NPC97380
Remote Similarity	0.6471	NPC243673
Remote Similarity	0.6471	NPC148468
Remote Similarity	0.6464	NPC322621
Remote Similarity	0.6461	NPC218594
Remote Similarity	0.6461	NPC99043
Remote Similarity	0.646	NPC43477
Remote Similarity	0.6453	NPC313757
Remote Similarity	0.6452	NPC198205
Remote Similarity	0.6452	NPC21483
Remote Similarity	0.6438	NPC205652
Remote Similarity	0.6437	NPC470971
Remote Similarity	0.6433	NPC93653
Remote Similarity	0.6433	NPC143457
Remote Similarity	0.6429	NPC26872
Remote Similarity	0.642	NPC307640
Remote Similarity	0.6416	NPC52059
Remote Similarity	0.6416	NPC470069
Remote Similarity	0.6412	NPC61013
Remote Similarity	0.6412	NPC26850
Remote Similarity	0.6412	NPC123241
Remote Similarity	0.641	NPC314098
Remote Similarity	0.6409	NPC97584
Remote Similarity	0.6404	NPC283152
Remote Similarity	0.6404	NPC211997
Remote Similarity	0.6402	NPC470824
Remote Similarity	0.6395	NPC293458
Remote Similarity	0.6395	NPC176983
Remote Similarity	0.6391	NPC161827
Remote Similarity	0.6384	NPC13367
Remote Similarity	0.6383	NPC198390
Remote Similarity	0.6374	NPC49184
Remote Similarity	0.6374	NPC471122
Remote Similarity	0.6374	NPC193410
Remote Similarity	0.6369	NPC474041
Remote Similarity	0.6369	NPC475761
Remote Similarity	0.6358	NPC189116
Remote Similarity	0.6354	NPC159963
Remote Similarity	0.6354	NPC256288
Remote Similarity	0.6353	NPC10730
Remote Similarity	0.6353	NPC36836
Remote Similarity	0.6353	NPC315257
Remote Similarity	0.6353	NPC10875
Remote Similarity	0.6353	NPC63370
Remote Similarity	0.6349	NPC311054
Remote Similarity	0.6349	NPC112752
Remote Similarity	0.6348	NPC473432
Remote Similarity	0.6348	NPC129624
Remote Similarity	0.6348	NPC203202
Remote Similarity	0.6348	NPC264482
Remote Similarity	0.6348	NPC134586
Remote Similarity	0.6347	NPC473329
Remote Similarity	0.6344	NPC55493
Remote Similarity	0.6341	NPC472103
Remote Similarity	0.634	NPC243850
Remote Similarity	0.6339	NPC194040
Remote Similarity	0.6337	NPC248117
Remote Similarity	0.6328	NPC177261
Remote Similarity	0.6328	NPC276993
Remote Similarity	0.6328	NPC298851
Remote Similarity	0.6328	NPC293255
Remote Similarity	0.6328	NPC210415
Remote Similarity	0.6328	NPC21752
Remote Similarity	0.6328	NPC181138
Remote Similarity	0.6327	NPC470550
Remote Similarity	0.6325	NPC254798
Remote Similarity	0.6324	NPC313293
Remote Similarity	0.6324	NPC5630
Remote Similarity	0.6323	NPC476950
Remote Similarity	0.6319	NPC65855
Remote Similarity	0.6319	NPC472241
Remote Similarity	0.6319	NPC292758
Remote Similarity	0.6319	NPC2933
Remote Similarity	0.6316	NPC107828
Remote Similarity	0.6316	NPC90358
Remote Similarity	0.6316	NPC153694
Remote Similarity	0.6316	NPC211525
Remote Similarity	0.6316	NPC469428
Remote Similarity	0.6312	NPC237227
Remote Similarity	0.631	NPC314223
Remote Similarity	0.6308	NPC285192
Remote Similarity	0.6303	NPC477556
Remote Similarity	0.63	NPC471197
Remote Similarity	0.6299	NPC470343
Remote Similarity	0.6299	NPC472244
Remote Similarity	0.6296	NPC242933
Remote Similarity	0.6296	NPC314948
Remote Similarity	0.6291	NPC130931
Remote Similarity	0.629	NPC203628
Remote Similarity	0.6289	NPC315638
Remote Similarity	0.6289	NPC313345
Remote Similarity	0.6289	NPC313796
Remote Similarity	0.6289	NPC314855
Remote Similarity	0.6284	NPC259626
Remote Similarity	0.6284	NPC288232
Remote Similarity	0.6284	NPC473007
Remote Similarity	0.6278	NPC6974
Remote Similarity	0.6277	NPC476205
Remote Similarity	0.6277	NPC230313
Remote Similarity	0.6277	NPC476257
Remote Similarity	0.6277	NPC259791
Remote Similarity	0.6277	NPC243626
Remote Similarity	0.6277	NPC476207
Remote Similarity	0.6277	NPC198401
Remote Similarity	0.6277	NPC476256
Remote Similarity	0.6277	NPC476129
Remote Similarity	0.6277	NPC476206
Remote Similarity	0.6277	NPC476212
Remote Similarity	0.627	NPC477998
Remote Similarity	0.6269	NPC471198
Remote Similarity	0.6267	NPC228515
Remote Similarity	0.6265	NPC472100
Remote Similarity	0.6264	NPC476118
Remote Similarity	0.6257	NPC476441
Remote Similarity	0.6257	NPC79213
Remote Similarity	0.6257	NPC56618
Remote Similarity	0.6256	NPC314297
Remote Similarity	0.6256	NPC315545
Remote Similarity	0.625	NPC282092
Remote Similarity	0.625	NPC144691
Remote Similarity	0.625	NPC288445
Remote Similarity	0.625	NPC90415
Remote Similarity	0.625	NPC176371
Remote Similarity	0.625	NPC469462
Remote Similarity	0.625	NPC473615
Remote Similarity	0.625	NPC224970
Remote Similarity	0.625	NPC223595
Remote Similarity	0.625	NPC136573
Remote Similarity	0.625	NPC302790
Remote Similarity	0.625	NPC167724
Remote Similarity	0.6243	NPC201424
Remote Similarity	0.6243	NPC476218
Remote Similarity	0.6243	NPC108804
Remote Similarity	0.6242	NPC471321
Remote Similarity	0.6242	NPC471306

Drug Structure

NPD2387 OpenBabel08211702172D 24 26 0 0 1 0 0 0 0 0999 V2000 -0.2442 3.8862 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 0.3720 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 -2.5355 -0.5290 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 1.1982 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 -1.5382 -0.6037 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 -1.2331 3.7372 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 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 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 -0.5105 -1.6551 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 -1.8566 4.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -1.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 2.8063 0.0000 O 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 1.4006 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 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 15 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 20 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 1 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09119
ChEMBL	CHEMBL87992
IUPHAR/BPS
PharmaGKB
KEGG Drug	D09612
PubChem CID
ChEBI	87016
CAS Number	236395-14-5

Drug Properties

Molecular Weight	296.12
ALogP	-0.1437
MLogP	2.78
XLogP	5.591
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	73.62
RO5 Violation	1