NPASS drugs

Drug Information

Drug ID:	NPD8971
Drug Name:	Vigabatrin
Molecular Formula:	C6H11NO2
Canonical SMILES:	NC(C=C)CCC(=O)O
Standard InCHI:	InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Standard InCHIKey:	PJDFLNIOAUIZSL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8971

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	27
0.1-0.2	7244
0.2-0.3	16564
0.3-0.4	6015
0.4-0.5	773
0.5-0.6	219
0.6-0.7	39
0.7-0.8	9
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	0.7692	NPC133700
Intermediate Similarity	0.7581	NPC50047
Intermediate Similarity	0.7344	NPC314221
Intermediate Similarity	0.7344	NPC60424
Intermediate Similarity	0.717	NPC327698
Intermediate Similarity	0.717	NPC118459
Intermediate Similarity	0.7143	NPC137958
Intermediate Similarity	0.7143	NPC273330
Intermediate Similarity	0.7	NPC18188
Remote Similarity	0.6852	NPC329263
Remote Similarity	0.6792	NPC276294
Remote Similarity	0.6786	NPC140872
Remote Similarity	0.6786	NPC93081
Remote Similarity	0.6667	NPC324825
Remote Similarity	0.6667	NPC2801
Remote Similarity	0.6667	NPC323974
Remote Similarity	0.6667	NPC162620
Remote Similarity	0.6667	NPC245027
Remote Similarity	0.6667	NPC226027
Remote Similarity	0.6667	NPC84636
Remote Similarity	0.6667	NPC112890
Remote Similarity	0.6667	NPC174246
Remote Similarity	0.6667	NPC62045
Remote Similarity	0.6667	NPC43204
Remote Similarity	0.6667	NPC316231
Remote Similarity	0.661	NPC197087
Remote Similarity	0.661	NPC190184
Remote Similarity	0.6415	NPC66043
Remote Similarity	0.6415	NPC326992
Remote Similarity	0.6415	NPC168375
Remote Similarity	0.6415	NPC121517
Remote Similarity	0.629	NPC38463
Remote Similarity	0.629	NPC325985
Remote Similarity	0.6232	NPC7392
Remote Similarity	0.6232	NPC98329
Remote Similarity	0.623	NPC145235
Remote Similarity	0.623	NPC183845
Remote Similarity	0.623	NPC279661
Remote Similarity	0.6182	NPC167986
Remote Similarity	0.6182	NPC291186
Remote Similarity	0.6154	NPC143722
Remote Similarity	0.614	NPC117572
Remote Similarity	0.6071	NPC325097
Remote Similarity	0.6071	NPC132307
Remote Similarity	0.6071	NPC126925
Remote Similarity	0.6034	NPC101249
Remote Similarity	0.6	NPC50457
Remote Similarity	0.6	NPC321536
Remote Similarity	0.5972	NPC315199
Remote Similarity	0.5938	NPC82239
Remote Similarity	0.5938	NPC278209
Remote Similarity	0.5932	NPC207292
Remote Similarity	0.5932	NPC180534
Remote Similarity	0.5932	NPC327542
Remote Similarity	0.5932	NPC91495
Remote Similarity	0.5909	NPC68974
Remote Similarity	0.5902	NPC200550
Remote Similarity	0.5902	NPC155156
Remote Similarity	0.5882	NPC88898
Remote Similarity	0.5882	NPC106216
Remote Similarity	0.5873	NPC322573
Remote Similarity	0.5862	NPC49952
Remote Similarity	0.5862	NPC136476
Remote Similarity	0.5846	NPC176164
Remote Similarity	0.5846	NPC189301
Remote Similarity	0.5846	NPC302569
Remote Similarity	0.5846	NPC190385
Remote Similarity	0.5846	NPC11433
Remote Similarity	0.5846	NPC168308
Remote Similarity	0.5846	NPC302003
Remote Similarity	0.5846	NPC245346
Remote Similarity	0.5833	NPC149821
Remote Similarity	0.5833	NPC5413
Remote Similarity	0.5818	NPC53449
Remote Similarity	0.5806	NPC189178
Remote Similarity	0.5806	NPC263065
Remote Similarity	0.5763	NPC136159
Remote Similarity	0.5763	NPC42304
Remote Similarity	0.5758	NPC254541
Remote Similarity	0.5758	NPC327748
Remote Similarity	0.5758	NPC268927
Remote Similarity	0.5758	NPC320598
Remote Similarity	0.5758	NPC276928
Remote Similarity	0.5758	NPC316826
Remote Similarity	0.5758	NPC321468
Remote Similarity	0.5758	NPC64250
Remote Similarity	0.5758	NPC317143
Remote Similarity	0.5738	NPC59051
Remote Similarity	0.5735	NPC47333
Remote Similarity	0.5732	NPC90476
Remote Similarity	0.5732	NPC69374
Remote Similarity	0.5714	NPC314680
Remote Similarity	0.5714	NPC325534
Remote Similarity	0.5692	NPC317147
Remote Similarity	0.5692	NPC318260
Remote Similarity	0.569	NPC285322
Remote Similarity	0.569	NPC208793
Remote Similarity	0.5672	NPC327170
Remote Similarity	0.5672	NPC329564
Remote Similarity	0.5667	NPC153370
Remote Similarity	0.566	NPC21290
Remote Similarity	0.566	NPC272614
Remote Similarity	0.566	NPC116709
Remote Similarity	0.5652	NPC289691
Remote Similarity	0.5647	NPC304455
Remote Similarity	0.5645	NPC202525
Remote Similarity	0.5645	NPC48162
Remote Similarity	0.5645	NPC28205
Remote Similarity	0.5634	NPC222327
Remote Similarity	0.5634	NPC188231

Drug Structure

External Identifiers

TTD	DAP000557
DrugBank	DB01080
ChEMBL	CHEMBL89598
IUPHAR/BPS	4821
PharmaGKB	PA10231
KEGG Drug	D00535
PubChem CID	5665
ChEBI	63638
CAS Number	68506-86-5

Drug Properties

Molecular Weight	129.08
ALogP	-0.5858
MLogP	1.79
XLogP	0.05
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	63.32
RO5 Violation	0