NPASS drugs

Drug Information

Drug ID:	NPD1541
Drug Name:	Oxcarbazepine
Molecular Formula:	C15H12N2O2
Canonical SMILES:	O=C1Cc2ccccc2N(c2c1cccc2)C(=N)O
Standard InCHI:	InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
Standard InCHIKey:	CTRLABGOLIVAIY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1541

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	149
0.1-0.2	2007
0.2-0.3	8734
0.3-0.4	11506
0.4-0.5	6556
0.5-0.6	1641
0.6-0.7	243
0.7-0.8	48
0.8-0.85	6
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	0.845	NPC268534
Intermediate Similarity	0.8092	NPC257490
Intermediate Similarity	0.8074	NPC209389
Intermediate Similarity	0.8015	NPC179605
Intermediate Similarity	0.8015	NPC279385
Intermediate Similarity	0.8014	NPC207554
Intermediate Similarity	0.7955	NPC103292
Intermediate Similarity	0.7939	NPC291962
Intermediate Similarity	0.7939	NPC177684
Intermediate Similarity	0.7895	NPC39818
Intermediate Similarity	0.7879	NPC161956
Intermediate Similarity	0.7879	NPC112373
Intermediate Similarity	0.7879	NPC258531
Intermediate Similarity	0.7857	NPC300299
Intermediate Similarity	0.7836	NPC254698
Intermediate Similarity	0.7754	NPC194562
Intermediate Similarity	0.7698	NPC172170
Intermediate Similarity	0.7692	NPC83214
Intermediate Similarity	0.7669	NPC226143
Intermediate Similarity	0.7647	NPC192533
Intermediate Similarity	0.7616	NPC295021
Intermediate Similarity	0.7586	NPC2823
Intermediate Similarity	0.75	NPC472245
Intermediate Similarity	0.7467	NPC237649
Intermediate Similarity	0.7467	NPC300596
Intermediate Similarity	0.7432	NPC136002
Intermediate Similarity	0.7413	NPC162417
Intermediate Similarity	0.7413	NPC316104
Intermediate Similarity	0.7347	NPC471574
Intermediate Similarity	0.7347	NPC471164
Intermediate Similarity	0.7305	NPC150863
Intermediate Similarity	0.7273	NPC207428
Intermediate Similarity	0.7254	NPC280807
Intermediate Similarity	0.7254	NPC314431
Intermediate Similarity	0.7214	NPC470343
Intermediate Similarity	0.7214	NPC472244
Intermediate Similarity	0.7178	NPC475594
Intermediate Similarity	0.7134	NPC475607
Intermediate Similarity	0.7113	NPC58827
Intermediate Similarity	0.7113	NPC72473
Intermediate Similarity	0.7113	NPC307437
Intermediate Similarity	0.7107	NPC88970
Intermediate Similarity	0.7105	NPC324445
Intermediate Similarity	0.7091	NPC474081
Intermediate Similarity	0.7086	NPC130797
Intermediate Similarity	0.7083	NPC316746
Intermediate Similarity	0.7078	NPC144691
Intermediate Similarity	0.7055	NPC253476
Intermediate Similarity	0.7048	NPC475761
Intermediate Similarity	0.7048	NPC474041
Intermediate Similarity	0.7047	NPC472243
Intermediate Similarity	0.7034	NPC40364
Intermediate Similarity	0.703	NPC471743
Intermediate Similarity	0.7019	NPC471130
Remote Similarity	0.6963	NPC57051
Remote Similarity	0.6957	NPC138293
Remote Similarity	0.6957	NPC113056
Remote Similarity	0.6913	NPC122553
Remote Similarity	0.6905	NPC475685
Remote Similarity	0.6897	NPC477432
Remote Similarity	0.6887	NPC43477
Remote Similarity	0.6879	NPC117032
Remote Similarity	0.6875	NPC154478
Remote Similarity	0.6863	NPC470822
Remote Similarity	0.6855	NPC84317
Remote Similarity	0.6852	NPC204867
Remote Similarity	0.6842	NPC472241
Remote Similarity	0.6821	NPC315051
Remote Similarity	0.681	NPC115232
Remote Similarity	0.6805	NPC88110
Remote Similarity	0.6788	NPC471943
Remote Similarity	0.6788	NPC472118
Remote Similarity	0.6781	NPC187231
Remote Similarity	0.6779	NPC173295
Remote Similarity	0.6776	NPC316202
Remote Similarity	0.6768	NPC182131
Remote Similarity	0.6747	NPC355
Remote Similarity	0.6738	NPC130931
Remote Similarity	0.6728	NPC27904
Remote Similarity	0.6725	NPC470317
Remote Similarity	0.6716	NPC302790
Remote Similarity	0.671	NPC472242
Remote Similarity	0.669	NPC322433
Remote Similarity	0.6688	NPC478040
Remote Similarity	0.6688	NPC314287
Remote Similarity	0.6687	NPC214106
Remote Similarity	0.6667	NPC478039
Remote Similarity	0.6667	NPC473815
Remote Similarity	0.6667	NPC470548
Remote Similarity	0.6647	NPC318183
Remote Similarity	0.6647	NPC476341
Remote Similarity	0.6647	NPC475094
Remote Similarity	0.6646	NPC13526
Remote Similarity	0.6645	NPC314186
Remote Similarity	0.6609	NPC150308
Remote Similarity	0.6607	NPC177261
Remote Similarity	0.6607	NPC252572
Remote Similarity	0.659	NPC21429
Remote Similarity	0.6552	NPC226794
Remote Similarity	0.6541	NPC38262
Remote Similarity	0.6529	NPC151635
Remote Similarity	0.6524	NPC93653
Remote Similarity	0.651	NPC314098
Remote Similarity	0.65	NPC288232
Remote Similarity	0.6497	NPC313293
Remote Similarity	0.6494	NPC471742
Remote Similarity	0.6493	NPC167336
Remote Similarity	0.6491	NPC284775
Remote Similarity	0.6486	NPC122235
Remote Similarity	0.6475	NPC314141
Remote Similarity	0.6456	NPC470579
Remote Similarity	0.6452	NPC471191
Remote Similarity	0.6446	NPC189116
Remote Similarity	0.6441	NPC18890
Remote Similarity	0.6437	NPC117027
Remote Similarity	0.6429	NPC181527
Remote Similarity	0.6429	NPC469560
Remote Similarity	0.6416	NPC298320
Remote Similarity	0.6407	NPC299582
Remote Similarity	0.6402	NPC76982
Remote Similarity	0.6397	NPC79618
Remote Similarity	0.6387	NPC242933
Remote Similarity	0.6386	NPC242116
Remote Similarity	0.6374	NPC469529
Remote Similarity	0.6369	NPC114637
Remote Similarity	0.6369	NPC92803
Remote Similarity	0.6364	NPC75496
Remote Similarity	0.6364	NPC229353
Remote Similarity	0.6358	NPC53044
Remote Similarity	0.6358	NPC70406
Remote Similarity	0.6353	NPC292265
Remote Similarity	0.6348	NPC473666
Remote Similarity	0.6347	NPC265100
Remote Similarity	0.6331	NPC70949
Remote Similarity	0.6319	NPC470787
Remote Similarity	0.6319	NPC472539
Remote Similarity	0.6319	NPC251391
Remote Similarity	0.6319	NPC472540
Remote Similarity	0.631	NPC42372
Remote Similarity	0.6309	NPC476950
Remote Similarity	0.6307	NPC477003
Remote Similarity	0.6304	NPC106118
Remote Similarity	0.6301	NPC219848
Remote Similarity	0.6296	NPC313889
Remote Similarity	0.6284	NPC472542
Remote Similarity	0.6284	NPC474926
Remote Similarity	0.6284	NPC472541
Remote Similarity	0.6282	NPC130251
Remote Similarity	0.628	NPC114808
Remote Similarity	0.6278	NPC476460
Remote Similarity	0.6273	NPC105811
Remote Similarity	0.6271	NPC133003
Remote Similarity	0.6267	NPC313722
Remote Similarity	0.6264	NPC198401
Remote Similarity	0.6264	NPC256268
Remote Similarity	0.6258	NPC159722
Remote Similarity	0.6257	NPC221873
Remote Similarity	0.625	NPC243058
Remote Similarity	0.625	NPC259678
Remote Similarity	0.625	NPC78154
Remote Similarity	0.6242	NPC301760
Remote Similarity	0.6236	NPC135601
Remote Similarity	0.6236	NPC141612
Remote Similarity	0.6236	NPC17273
Remote Similarity	0.6235	NPC473329
Remote Similarity	0.6229	NPC73994
Remote Similarity	0.6229	NPC283810
Remote Similarity	0.6228	NPC309531
Remote Similarity	0.6228	NPC472102
Remote Similarity	0.6228	NPC474058
Remote Similarity	0.6222	NPC471195
Remote Similarity	0.6222	NPC324091
Remote Similarity	0.6222	NPC471196
Remote Similarity	0.6222	NPC154339
Remote Similarity	0.6222	NPC474430
Remote Similarity	0.6215	NPC285923
Remote Similarity	0.6215	NPC203635
Remote Similarity	0.6207	NPC157583
Remote Similarity	0.6207	NPC14849
Remote Similarity	0.6205	NPC213914
Remote Similarity	0.6205	NPC477887
Remote Similarity	0.6196	NPC314223
Remote Similarity	0.6196	NPC471199
Remote Similarity	0.6194	NPC471123
Remote Similarity	0.6193	NPC191415
Remote Similarity	0.619	NPC253667
Remote Similarity	0.619	NPC469741
Remote Similarity	0.619	NPC225400
Remote Similarity	0.619	NPC293458
Remote Similarity	0.619	NPC476231
Remote Similarity	0.619	NPC35510
Remote Similarity	0.6185	NPC293216
Remote Similarity	0.6185	NPC328611
Remote Similarity	0.6185	NPC248862
Remote Similarity	0.6182	NPC209362
Remote Similarity	0.6181	NPC313449
Remote Similarity	0.6176	NPC214960
Remote Similarity	0.6176	NPC279527
Remote Similarity	0.6174	NPC205946
Remote Similarity	0.6171	NPC147298

Drug Structure

NPD1541 OpenBabel08211701082D 21 23 0 0 0 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 0 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 -0.2880 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 2 0 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 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000528
DrugBank	DB00776
ChEMBL	CHEMBL1068
IUPHAR/BPS	7254
PharmaGKB	PA450732
KEGG Drug	D00533
PubChem CID	34312
ChEBI	7824
CAS Number	28721-07-5

Drug Properties

Molecular Weight	252.09
ALogP	-0.3035
MLogP	2.67
XLogP	4.808
HDA	4
HBD	2
Rotatable Bonds	2
TPSA	64.39
RO5 Violation	0