NPASS drugs

Drug Information

Drug ID:	NPD8798
Drug Name:	Valine
Molecular Formula:	C5H11NO2
Canonical SMILES:	N[C@H](C(=O)O)C(C)C
Standard InCHI:	"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"
Standard InCHIKey:	KZSNJWFQEVHDMF-BYPYZUCNSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8798

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	172007
0.1-0.2	34724
0.2-0.3	4025
0.3-0.4	618
0.4-0.5	211
0.5-0.6	58
0.6-0.7	43
0.7-0.8	8
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	5

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC324808
High Similarity	1.0	NPC132307
High Similarity	1.0	NPC126925
High Similarity	1.0	NPC602461
High Similarity	1.0	NPC611850
Intermediate Similarity	0.8	NPC116709
Intermediate Similarity	0.8	NPC21290
Intermediate Similarity	0.8	NPC272614
Intermediate Similarity	0.8	NPC7208
Intermediate Similarity	0.8	NPC605942
Intermediate Similarity	0.7368	NPC84636
Intermediate Similarity	0.7368	NPC98163
Intermediate Similarity	0.7368	NPC226027
Intermediate Similarity	0.7368	NPC89042
Intermediate Similarity	0.7368	NPC174246
Intermediate Similarity	0.7368	NPC43204
Intermediate Similarity	0.7368	NPC607410
Intermediate Similarity	0.7	NPC84850
Remote Similarity	0.6667	NPC315349
Remote Similarity	0.6667	NPC56867
Remote Similarity	0.6667	NPC255204
Remote Similarity	0.6667	NPC63621
Remote Similarity	0.6667	NPC190385
Remote Similarity	0.6667	NPC326992
Remote Similarity	0.6667	NPC140823
Remote Similarity	0.6667	NPC320262
Remote Similarity	0.6667	NPC121517
Remote Similarity	0.6667	NPC168375
Remote Similarity	0.6667	NPC493325
Remote Similarity	0.6667	NPC493608
Remote Similarity	0.6667	NPC600066
Remote Similarity	0.6667	NPC542276
Remote Similarity	0.6667	NPC608365
Remote Similarity	0.65	NPC245027
Remote Similarity	0.65	NPC162620
Remote Similarity	0.65	NPC62045
Remote Similarity	0.65	NPC611834
Remote Similarity	0.6316	NPC323678
Remote Similarity	0.619	NPC278244
Remote Similarity	0.619	NPC115358
Remote Similarity	0.619	NPC48965
Remote Similarity	0.619	NPC296912
Remote Similarity	0.619	NPC297753
Remote Similarity	0.619	NPC280452
Remote Similarity	0.619	NPC502328
Remote Similarity	0.6111	NPC237525
Remote Similarity	0.6111	NPC326212
Remote Similarity	0.6111	NPC4347
Remote Similarity	0.6	NPC196676
Remote Similarity	0.6	NPC270805
Remote Similarity	0.6	NPC118459
Remote Similarity	0.6	NPC45410
Remote Similarity	0.6	NPC327698
Remote Similarity	0.6	NPC93888
Remote Similarity	0.6	NPC53449
Remote Similarity	0.6	NPC328956
Remote Similarity	0.6	NPC325741
Remote Similarity	0.6	NPC490188
Remote Similarity	0.6	NPC523298
Remote Similarity	0.6	NPC604873
Remote Similarity	0.6	NPC611767
Remote Similarity	0.5909	NPC168081
Remote Similarity	0.5882	NPC9294
Remote Similarity	0.5789	NPC198301
Remote Similarity	0.5789	NPC493747
Remote Similarity	0.5789	NPC564901
Remote Similarity	0.5714	NPC12498
Remote Similarity	0.5714	NPC572503
Remote Similarity	0.5652	NPC222327
Remote Similarity	0.5652	NPC198215
Remote Similarity	0.5652	NPC188231
Remote Similarity	0.5652	NPC489950
Remote Similarity	0.5652	NPC533196
Remote Similarity	0.55	NPC208793
Remote Similarity	0.55	NPC285322
Remote Similarity	0.55	NPC226265
Remote Similarity	0.55	NPC118187
Remote Similarity	0.55	NPC219143
Remote Similarity	0.55	NPC162282
Remote Similarity	0.55	NPC317120
Remote Similarity	0.55	NPC254482
Remote Similarity	0.55	NPC110533
Remote Similarity	0.55	NPC208525
Remote Similarity	0.55	NPC599894
Remote Similarity	0.55	NPC605275
Remote Similarity	0.55	NPC606035
Remote Similarity	0.55	NPC611396
Remote Similarity	0.55	NPC611872
Remote Similarity	0.55	NPC611960
Remote Similarity	0.5455	NPC246360
Remote Similarity	0.5417	NPC181987
Remote Similarity	0.5417	NPC489880
Remote Similarity	0.5417	NPC570157
Remote Similarity	0.5294	NPC126681
Remote Similarity	0.5294	NPC608470
Remote Similarity	0.5263	NPC601351
Remote Similarity	0.5238	NPC329263
Remote Similarity	0.5238	NPC304470
Remote Similarity	0.5238	NPC302632
Remote Similarity	0.5238	NPC309658
Remote Similarity	0.5238	NPC272830
Remote Similarity	0.5238	NPC318523
Remote Similarity	0.5238	NPC265829
Remote Similarity	0.5238	NPC204364
Remote Similarity	0.5238	NPC297124
Remote Similarity	0.5238	NPC317691
Remote Similarity	0.5238	NPC607953
Remote Similarity	0.5238	NPC525794
Remote Similarity	0.5238	NPC604272
Remote Similarity	0.5238	NPC602606
Remote Similarity	0.5217	NPC167986
Remote Similarity	0.5217	NPC228011
Remote Similarity	0.5217	NPC316827
Remote Similarity	0.5217	NPC188825
Remote Similarity	0.5217	NPC56112
Remote Similarity	0.5217	NPC291186
Remote Similarity	0.5217	NPC495324
Remote Similarity	0.5217	NPC600338
Remote Similarity	0.5217	NPC609612

Drug Structure

External Identifiers

TTD
DrugBank	DB00161
ChEMBL	CHEMBL43068
IUPHAR/BPS
PharmaGKB	PA451843
KEGG Drug	D00039
PubChem CID	0
ChEBI	16414
CAS Number	72-18-4

Drug Properties

Molecular Weight	117.08
ALogP	-0.5739
MLogP	1.68
XLogP	-2.169
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	63.32
RO5 Violation	0