NPASS drugs

Drug Information

Drug ID:	NPD1539
Drug Name:	Carbamazepine
Molecular Formula:	C15H12N2O
Canonical SMILES:	OC(=N)N1c2ccccc2C=Cc2c1cccc2
Standard InCHI:	InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
Standard InCHIKey:	FFGPTBGBLSHEPO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1539

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	222
0.1-0.2	4242
0.2-0.3	11470
0.3-0.4	10288
0.4-0.5	3400
0.5-0.6	1075
0.6-0.7	172
0.7-0.8	21
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	0.7788	NPC302790
Intermediate Similarity	0.7627	NPC288232
Intermediate Similarity	0.7607	NPC314141
Intermediate Similarity	0.7544	NPC79618
Intermediate Similarity	0.7476	NPC229477
Intermediate Similarity	0.7453	NPC78154
Intermediate Similarity	0.7411	NPC291610
Intermediate Similarity	0.7345	NPC474430
Intermediate Similarity	0.7328	NPC164802
Intermediate Similarity	0.7323	NPC476950
Intermediate Similarity	0.7241	NPC434
Intermediate Similarity	0.7213	NPC313449
Intermediate Similarity	0.7182	NPC108339
Intermediate Similarity	0.7167	NPC296163
Intermediate Similarity	0.7156	NPC108800
Intermediate Similarity	0.713	NPC191444
Intermediate Similarity	0.7037	NPC176858
Intermediate Similarity	0.7025	NPC187036
Intermediate Similarity	0.7009	NPC262295
Intermediate Similarity	0.7008	NPC283130
Intermediate Similarity	0.7008	NPC328683
Remote Similarity	0.6944	NPC111233
Remote Similarity	0.6935	NPC192209
Remote Similarity	0.6929	NPC268534
Remote Similarity	0.685	NPC475915
Remote Similarity	0.6815	NPC300299
Remote Similarity	0.6786	NPC322040
Remote Similarity	0.6772	NPC317564
Remote Similarity	0.6719	NPC257490
Remote Similarity	0.6718	NPC252794
Remote Similarity	0.6716	NPC476685
Remote Similarity	0.6716	NPC476687
Remote Similarity	0.6716	NPC476689
Remote Similarity	0.6696	NPC317642
Remote Similarity	0.6694	NPC205652
Remote Similarity	0.6693	NPC162689
Remote Similarity	0.6693	NPC54102
Remote Similarity	0.6692	NPC226662
Remote Similarity	0.6691	NPC2823
Remote Similarity	0.6667	NPC471319
Remote Similarity	0.6667	NPC148140
Remote Similarity	0.6667	NPC83214
Remote Similarity	0.6667	NPC37584
Remote Similarity	0.6667	NPC145754
Remote Similarity	0.6667	NPC471320
Remote Similarity	0.6642	NPC325599
Remote Similarity	0.6641	NPC279385
Remote Similarity	0.6641	NPC179605
Remote Similarity	0.6636	NPC134825
Remote Similarity	0.6636	NPC30445
Remote Similarity	0.6619	NPC207554
Remote Similarity	0.6618	NPC184437
Remote Similarity	0.6617	NPC209389
Remote Similarity	0.6617	NPC328590
Remote Similarity	0.6614	NPC81561
Remote Similarity	0.661	NPC178681
Remote Similarity	0.6604	NPC307456
Remote Similarity	0.6589	NPC103292
Remote Similarity	0.6587	NPC147957
Remote Similarity	0.6587	NPC313673
Remote Similarity	0.6577	NPC173991
Remote Similarity	0.6562	NPC226143
Remote Similarity	0.6562	NPC177684
Remote Similarity	0.6562	NPC291962
Remote Similarity	0.656	NPC470550
Remote Similarity	0.6547	NPC125746
Remote Similarity	0.6541	NPC250361
Remote Similarity	0.6512	NPC112373
Remote Similarity	0.6512	NPC258531
Remote Similarity	0.6512	NPC161956
Remote Similarity	0.6496	NPC323726
Remote Similarity	0.6496	NPC75496
Remote Similarity	0.6491	NPC469330
Remote Similarity	0.6489	NPC41174
Remote Similarity	0.6481	NPC15839
Remote Similarity	0.6462	NPC215519
Remote Similarity	0.6457	NPC125416
Remote Similarity	0.6444	NPC473762
Remote Similarity	0.6439	NPC192533
Remote Similarity	0.6422	NPC169016
Remote Similarity	0.6419	NPC471132
Remote Similarity	0.6417	NPC328877
Remote Similarity	0.6412	NPC39818
Remote Similarity	0.6397	NPC473587
Remote Similarity	0.6391	NPC122718
Remote Similarity	0.6382	NPC88970
Remote Similarity	0.6372	NPC92689
Remote Similarity	0.635	NPC475428
Remote Similarity	0.635	NPC207428
Remote Similarity	0.635	NPC22079
Remote Similarity	0.6349	NPC57051
Remote Similarity	0.6346	NPC301874
Remote Similarity	0.6345	NPC204141
Remote Similarity	0.6324	NPC9856
Remote Similarity	0.6324	NPC194562
Remote Similarity	0.6324	NPC472245
Remote Similarity	0.6309	NPC295021
Remote Similarity	0.6304	NPC179365
Remote Similarity	0.6304	NPC475450
Remote Similarity	0.6299	NPC471130
Remote Similarity	0.6286	NPC198988
Remote Similarity	0.6276	NPC242556
Remote Similarity	0.6275	NPC271732
Remote Similarity	0.626	NPC172170
Remote Similarity	0.6259	NPC321617
Remote Similarity	0.6259	NPC162417
Remote Similarity	0.6259	NPC313352
Remote Similarity	0.6259	NPC473930
Remote Similarity	0.6259	NPC316104
Remote Similarity	0.6241	NPC254698
Remote Similarity	0.6231	NPC264580
Remote Similarity	0.6231	NPC228515
Remote Similarity	0.6222	NPC250476
Remote Similarity	0.6216	NPC288445
Remote Similarity	0.6207	NPC136002
Remote Similarity	0.6207	NPC190296
Remote Similarity	0.6207	NPC476483
Remote Similarity	0.6194	NPC46358
Remote Similarity	0.619	NPC98976
Remote Similarity	0.619	NPC143872
Remote Similarity	0.6187	NPC471322
Remote Similarity	0.6187	NPC101165
Remote Similarity	0.6182	NPC119677
Remote Similarity	0.6176	NPC476140
Remote Similarity	0.6168	NPC12857
Remote Similarity	0.6167	NPC326792
Remote Similarity	0.6149	NPC300596
Remote Similarity	0.6149	NPC109787
Remote Similarity	0.6149	NPC237649
Remote Similarity	0.6138	NPC473868
Remote Similarity	0.6138	NPC63157
Remote Similarity	0.6136	NPC316582
Remote Similarity	0.6132	NPC271642
Remote Similarity	0.6131	NPC150863
Remote Similarity	0.6127	NPC325252
Remote Similarity	0.6127	NPC122553
Remote Similarity	0.6122	NPC470440
Remote Similarity	0.6122	NPC264589
Remote Similarity	0.6122	NPC159856
Remote Similarity	0.6122	NPC314372
Remote Similarity	0.6115	NPC282398
Remote Similarity	0.6111	NPC22082
Remote Similarity	0.6111	NPC104483
Remote Similarity	0.6111	NPC186284
Remote Similarity	0.6111	NPC471574
Remote Similarity	0.6111	NPC88097
Remote Similarity	0.6107	NPC37548
Remote Similarity	0.6107	NPC124005
Remote Similarity	0.6098	NPC313362
Remote Similarity	0.6095	NPC66775
Remote Similarity	0.6087	NPC187231
Remote Similarity	0.6087	NPC314431
Remote Similarity	0.6087	NPC280807
Remote Similarity	0.6087	NPC473417
Remote Similarity	0.6084	NPC314102
Remote Similarity	0.6084	NPC251722
Remote Similarity	0.6081	NPC129042
Remote Similarity	0.6071	NPC256893
Remote Similarity	0.6069	NPC59084
Remote Similarity	0.6069	NPC2949
Remote Similarity	0.6069	NPC238499
Remote Similarity	0.6069	NPC284635
Remote Similarity	0.6058	NPC478079
Remote Similarity	0.6056	NPC471123
Remote Similarity	0.6053	NPC262393
Remote Similarity	0.6051	NPC49217
Remote Similarity	0.6043	NPC231382
Remote Similarity	0.6042	NPC130251
Remote Similarity	0.604	NPC471957
Remote Similarity	0.604	NPC114209
Remote Similarity	0.6036	NPC104070
Remote Similarity	0.6034	NPC470926
Remote Similarity	0.6029	NPC470343
Remote Similarity	0.6029	NPC472244
Remote Similarity	0.6028	NPC253476
Remote Similarity	0.6027	NPC277157
Remote Similarity	0.6026	NPC117032
Remote Similarity	0.6018	NPC258046
Remote Similarity	0.6017	NPC329430
Remote Similarity	0.6015	NPC326232
Remote Similarity	0.6014	NPC96102
Remote Similarity	0.6014	NPC218268
Remote Similarity	0.6014	NPC278451
Remote Similarity	0.6014	NPC324445
Remote Similarity	0.6	NPC301760
Remote Similarity	0.6	NPC471164
Remote Similarity	0.6	NPC73767
Remote Similarity	0.6	NPC20322
Remote Similarity	0.6	NPC110126
Remote Similarity	0.6	NPC187951
Remote Similarity	0.6	NPC470301
Remote Similarity	0.6	NPC312092
Remote Similarity	0.6	NPC53044
Remote Similarity	0.5987	NPC232798
Remote Similarity	0.5986	NPC311330
Remote Similarity	0.5985	NPC322433
Remote Similarity	0.5972	NPC469560
Remote Similarity	0.5972	NPC105127
Remote Similarity	0.5972	NPC84911
Remote Similarity	0.5962	NPC219246

Drug Structure

External Identifiers

TTD	DAP000129; DIB013444
DrugBank	DB00564
ChEMBL	CHEMBL108
IUPHAR/BPS	5339
PharmaGKB	PA448785
KEGG Drug	D00252
PubChem CID	2554
ChEBI	3387
CAS Number	298-46-4

Drug Properties

Molecular Weight	236.09
ALogP	0.3933
MLogP	2.78
XLogP	6.097
HDA	3
HBD	2
Rotatable Bonds	2
TPSA	47.32
RO5 Violation	1