NPASS drugs

Drug Information

Drug ID:	NPD531
Drug Name:	Felbamate
Molecular Formula:	C11H14N2O4
Canonical SMILES:	OC(=N)OCC(c1ccccc1)COC(=N)O
Standard InCHI:	InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
Standard InCHIKey:	WKGXYQFOCVYPAC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD531

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	62
0.1-0.2	642
0.2-0.3	2070
0.3-0.4	9345
0.4-0.5	12887
0.5-0.6	5063
0.6-0.7	771
0.7-0.8	48
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9024	NPC309279
Intermediate Similarity	0.8118	NPC224544
Intermediate Similarity	0.7931	NPC192623
Intermediate Similarity	0.7857	NPC108218
Intermediate Similarity	0.7619	NPC208302
Intermediate Similarity	0.7614	NPC170484
Intermediate Similarity	0.7558	NPC189371
Intermediate Similarity	0.7556	NPC103387
Intermediate Similarity	0.7528	NPC121800
Intermediate Similarity	0.7473	NPC270507
Intermediate Similarity	0.7419	NPC93843
Intermediate Similarity	0.7363	NPC323103
Intermediate Similarity	0.7363	NPC121478
Intermediate Similarity	0.7363	NPC73637
Intermediate Similarity	0.734	NPC322387
Intermediate Similarity	0.7333	NPC328178
Intermediate Similarity	0.73	NPC262826
Intermediate Similarity	0.7283	NPC172984
Intermediate Similarity	0.7253	NPC133050
Intermediate Similarity	0.7253	NPC117180
Intermediate Similarity	0.7216	NPC245259
Intermediate Similarity	0.7204	NPC304538
Intermediate Similarity	0.7196	NPC323007
Intermediate Similarity	0.7191	NPC66655
Intermediate Similarity	0.7188	NPC1793
Intermediate Similarity	0.7174	NPC99394
Intermediate Similarity	0.7174	NPC103326
Intermediate Similarity	0.7174	NPC329319
Intermediate Similarity	0.7174	NPC87299
Intermediate Similarity	0.717	NPC182549
Intermediate Similarity	0.717	NPC114741
Intermediate Similarity	0.7143	NPC164449
Intermediate Similarity	0.7143	NPC184030
Intermediate Similarity	0.7128	NPC294134
Intermediate Similarity	0.7128	NPC99482
Intermediate Similarity	0.7113	NPC86670
Intermediate Similarity	0.7113	NPC70940
Intermediate Similarity	0.7113	NPC274455
Intermediate Similarity	0.7113	NPC258627
Intermediate Similarity	0.7113	NPC172128
Intermediate Similarity	0.7097	NPC288903
Intermediate Similarity	0.7097	NPC477770
Intermediate Similarity	0.7097	NPC146703
Intermediate Similarity	0.7097	NPC285773
Intermediate Similarity	0.7053	NPC474211
Intermediate Similarity	0.7021	NPC168855
Intermediate Similarity	0.701	NPC199567
Intermediate Similarity	0.7	NPC215351
Intermediate Similarity	0.7	NPC20142
Intermediate Similarity	0.7	NPC58674
Remote Similarity	0.6989	NPC106313
Remote Similarity	0.6979	NPC211237
Remote Similarity	0.697	NPC265521
Remote Similarity	0.697	NPC314690
Remote Similarity	0.6957	NPC127343
Remote Similarity	0.6952	NPC47286
Remote Similarity	0.6947	NPC475710
Remote Similarity	0.6947	NPC58616
Remote Similarity	0.6947	NPC474354
Remote Similarity	0.6915	NPC44830
Remote Similarity	0.6907	NPC325441
Remote Similarity	0.6907	NPC329064
Remote Similarity	0.6907	NPC304760
Remote Similarity	0.6882	NPC165212
Remote Similarity	0.6869	NPC79917
Remote Similarity	0.6869	NPC317645
Remote Similarity	0.686	NPC78954
Remote Similarity	0.686	NPC82770
Remote Similarity	0.686	NPC239931
Remote Similarity	0.6842	NPC95429
Remote Similarity	0.6837	NPC220893
Remote Similarity	0.6837	NPC9822
Remote Similarity	0.6818	NPC155429
Remote Similarity	0.6809	NPC283012
Remote Similarity	0.6809	NPC475199
Remote Similarity	0.6804	NPC198747
Remote Similarity	0.6804	NPC89377
Remote Similarity	0.68	NPC128645
Remote Similarity	0.6796	NPC108606
Remote Similarity	0.6796	NPC107619
Remote Similarity	0.6796	NPC164514
Remote Similarity	0.6796	NPC303611
Remote Similarity	0.6796	NPC290515
Remote Similarity	0.6796	NPC226096
Remote Similarity	0.6792	NPC242913
Remote Similarity	0.6792	NPC148060
Remote Similarity	0.6792	NPC280616
Remote Similarity	0.6792	NPC171831
Remote Similarity	0.6768	NPC213156
Remote Similarity	0.6768	NPC240108
Remote Similarity	0.6768	NPC185501
Remote Similarity	0.6765	NPC25565
Remote Similarity	0.6747	NPC135924
Remote Similarity	0.6733	NPC23453
Remote Similarity	0.6729	NPC152384
Remote Similarity	0.6729	NPC37714
Remote Similarity	0.67	NPC226438
Remote Similarity	0.67	NPC220596
Remote Similarity	0.67	NPC300017
Remote Similarity	0.6699	NPC475439
Remote Similarity	0.6699	NPC473501
Remote Similarity	0.6696	NPC120217
Remote Similarity	0.6696	NPC1986
Remote Similarity	0.6696	NPC474544
Remote Similarity	0.6667	NPC469481
Remote Similarity	0.6667	NPC472316
Remote Similarity	0.6667	NPC161972
Remote Similarity	0.6667	NPC136962
Remote Similarity	0.6667	NPC469894
Remote Similarity	0.6667	NPC303045
Remote Similarity	0.6667	NPC37115
Remote Similarity	0.6667	NPC172925
Remote Similarity	0.6667	NPC185840
Remote Similarity	0.6667	NPC173443
Remote Similarity	0.6667	NPC475203
Remote Similarity	0.6667	NPC473325
Remote Similarity	0.6667	NPC474376
Remote Similarity	0.6667	NPC472315
Remote Similarity	0.6667	NPC266343
Remote Similarity	0.6636	NPC194390
Remote Similarity	0.6636	NPC224610
Remote Similarity	0.6636	NPC113326
Remote Similarity	0.6636	NPC88267
Remote Similarity	0.6636	NPC323810
Remote Similarity	0.6635	NPC475954
Remote Similarity	0.6634	NPC323164
Remote Similarity	0.6634	NPC304541
Remote Similarity	0.6633	NPC471638
Remote Similarity	0.663	NPC298023
Remote Similarity	0.6607	NPC477246
Remote Similarity	0.6607	NPC477245
Remote Similarity	0.6606	NPC277788
Remote Similarity	0.6604	NPC7686
Remote Similarity	0.6604	NPC91461
Remote Similarity	0.6604	NPC60373
Remote Similarity	0.6604	NPC318154
Remote Similarity	0.6604	NPC327226
Remote Similarity	0.6604	NPC40258
Remote Similarity	0.6604	NPC154905
Remote Similarity	0.6602	NPC21959
Remote Similarity	0.6602	NPC3371
Remote Similarity	0.66	NPC258219
Remote Similarity	0.66	NPC316108
Remote Similarity	0.6598	NPC95965
Remote Similarity	0.6588	NPC88566
Remote Similarity	0.6577	NPC477247
Remote Similarity	0.6574	NPC471133
Remote Similarity	0.6571	NPC98911
Remote Similarity	0.6571	NPC472318
Remote Similarity	0.6569	NPC138117
Remote Similarity	0.6569	NPC325292
Remote Similarity	0.6542	NPC91820
Remote Similarity	0.6542	NPC82426
Remote Similarity	0.6542	NPC164859
Remote Similarity	0.6542	NPC234305
Remote Similarity	0.6542	NPC19856
Remote Similarity	0.6538	NPC324569
Remote Similarity	0.6538	NPC293628
Remote Similarity	0.6538	NPC477767
Remote Similarity	0.6538	NPC33168
Remote Similarity	0.6538	NPC122493
Remote Similarity	0.6538	NPC10781
Remote Similarity	0.6535	NPC141607
Remote Similarity	0.6535	NPC47950
Remote Similarity	0.6535	NPC119631
Remote Similarity	0.6535	NPC187725
Remote Similarity	0.6531	NPC243166
Remote Similarity	0.6522	NPC175393
Remote Similarity	0.6514	NPC142326
Remote Similarity	0.6514	NPC94751
Remote Similarity	0.6514	NPC477251
Remote Similarity	0.6514	NPC327481
Remote Similarity	0.6512	NPC155172
Remote Similarity	0.6512	NPC32312
Remote Similarity	0.6512	NPC198023
Remote Similarity	0.6509	NPC469457
Remote Similarity	0.6509	NPC289117
Remote Similarity	0.6509	NPC213730
Remote Similarity	0.65	NPC470877
Remote Similarity	0.65	NPC104216
Remote Similarity	0.65	NPC231591
Remote Similarity	0.6495	NPC267704
Remote Similarity	0.6491	NPC470550
Remote Similarity	0.6491	NPC205652
Remote Similarity	0.6486	NPC474148
Remote Similarity	0.6486	NPC276061
Remote Similarity	0.6481	NPC475225
Remote Similarity	0.6481	NPC150254
Remote Similarity	0.6481	NPC304761
Remote Similarity	0.6481	NPC147000
Remote Similarity	0.6481	NPC315794
Remote Similarity	0.6481	NPC226778
Remote Similarity	0.6481	NPC19136
Remote Similarity	0.6481	NPC85977
Remote Similarity	0.6476	NPC329387
Remote Similarity	0.6476	NPC317280
Remote Similarity	0.6476	NPC145052
Remote Similarity	0.6476	NPC474073
Remote Similarity	0.6476	NPC315921
Remote Similarity	0.6476	NPC160548

Drug Structure

NPD531 OpenBabel08201723202D 21 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000093
DrugBank	DB00949
ChEMBL	CHEMBL1094
IUPHAR/BPS	5473
PharmaGKB	PA449590
KEGG Drug	D00536
PubChem CID	3331
ChEBI	4995
CAS Number	25451-15-4

Drug Properties

Molecular Weight	238.10
ALogP	0.6555
MLogP	2.01
XLogP	4.346
HDA	6
HBD	4
Rotatable Bonds	9
TPSA	106.62
RO5 Violation	0