NPASS drugs

Drug Information

Drug ID:	NPD8210
Drug Name:	Alanine
Molecular Formula:	C3H7NO2
Canonical SMILES:	CC(C(=O)O)N
Standard InCHI:	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
Standard InCHIKey:	QNAYBMKLOCPYGJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8210

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	2651
0.1-0.2	22585
0.2-0.3	4497
0.3-0.4	743
0.4-0.5	200
0.5-0.6	91
0.6-0.7	61
0.7-0.8	37
0.8-0.85	17
0.85-0.9	4
0.9-0.95	1
0.95-1	3

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	1.0	NPC116709
High Similarity	1.0	NPC21290
High Similarity	1.0	NPC272614
High Similarity	0.9143	NPC63621
High Similarity	0.8919	NPC53449
High Similarity	0.8919	NPC168375
High Similarity	0.8919	NPC121517
High Similarity	0.8919	NPC326992
Intermediate Similarity	0.8462	NPC167986
Intermediate Similarity	0.8462	NPC291186
Intermediate Similarity	0.8421	NPC237525
Intermediate Similarity	0.8421	NPC326212
Intermediate Similarity	0.825	NPC325097
Intermediate Similarity	0.825	NPC132307
Intermediate Similarity	0.825	NPC126925
Intermediate Similarity	0.825	NPC198301
Intermediate Similarity	0.8205	NPC226265
Intermediate Similarity	0.8205	NPC219143
Intermediate Similarity	0.8205	NPC254482
Intermediate Similarity	0.8205	NPC110533
Intermediate Similarity	0.8205	NPC317691
Intermediate Similarity	0.8205	NPC326808
Intermediate Similarity	0.8049	NPC118459
Intermediate Similarity	0.8049	NPC327698
Intermediate Similarity	0.8	NPC114517
Intermediate Similarity	0.7949	NPC66043
Intermediate Similarity	0.7879	NPC126681
Intermediate Similarity	0.7857	NPC297220
Intermediate Similarity	0.7838	NPC9294
Intermediate Similarity	0.7674	NPC204364
Intermediate Similarity	0.7619	NPC329263
Intermediate Similarity	0.7619	NPC208793
Intermediate Similarity	0.7619	NPC285322
Intermediate Similarity	0.7442	NPC228932
Intermediate Similarity	0.7442	NPC136476
Intermediate Similarity	0.7442	NPC185755
Intermediate Similarity	0.7442	NPC213876
Intermediate Similarity	0.7442	NPC49952
Intermediate Similarity	0.7442	NPC309658
Intermediate Similarity	0.7333	NPC162620
Intermediate Similarity	0.7333	NPC226027
Intermediate Similarity	0.7333	NPC193989
Intermediate Similarity	0.7333	NPC84636
Intermediate Similarity	0.7333	NPC174246
Intermediate Similarity	0.7333	NPC170739
Intermediate Similarity	0.7333	NPC245027
Intermediate Similarity	0.7333	NPC43204
Intermediate Similarity	0.7333	NPC93888
Intermediate Similarity	0.7333	NPC270805
Intermediate Similarity	0.7333	NPC62045
Intermediate Similarity	0.7333	NPC152451
Intermediate Similarity	0.7273	NPC136159
Intermediate Similarity	0.7273	NPC316168
Intermediate Similarity	0.7273	NPC181588
Intermediate Similarity	0.7273	NPC118187
Intermediate Similarity	0.7174	NPC315977
Intermediate Similarity	0.7111	NPC318523
Intermediate Similarity	0.7111	NPC93081
Intermediate Similarity	0.7111	NPC140872
Intermediate Similarity	0.7111	NPC153370
Intermediate Similarity	0.7105	NPC134570
Intermediate Similarity	0.7	NPC18188
Remote Similarity	0.6957	NPC328378
Remote Similarity	0.6957	NPC324825
Remote Similarity	0.6957	NPC286989
Remote Similarity	0.6957	NPC112890
Remote Similarity	0.6957	NPC316231
Remote Similarity	0.6875	NPC317815
Remote Similarity	0.6818	NPC191136
Remote Similarity	0.6809	NPC114990
Remote Similarity	0.6809	NPC125736
Remote Similarity	0.6809	NPC137958
Remote Similarity	0.6809	NPC273330
Remote Similarity	0.6757	NPC84444
Remote Similarity	0.6757	NPC145217
Remote Similarity	0.6735	NPC316889
Remote Similarity	0.6735	NPC321118
Remote Similarity	0.6667	NPC155156
Remote Similarity	0.6667	NPC200550
Remote Similarity	0.6667	NPC198196
Remote Similarity	0.66	NPC2801
Remote Similarity	0.66	NPC102815
Remote Similarity	0.6531	NPC329495
Remote Similarity	0.6531	NPC190184
Remote Similarity	0.6531	NPC197087
Remote Similarity	0.6471	NPC38463
Remote Similarity	0.6458	NPC319175
Remote Similarity	0.64	NPC145235
Remote Similarity	0.64	NPC183845
Remote Similarity	0.64	NPC60672
Remote Similarity	0.64	NPC279661
Remote Similarity	0.64	NPC322091
Remote Similarity	0.6364	NPC276294
Remote Similarity	0.6364	NPC107645
Remote Similarity	0.6346	NPC278209
Remote Similarity	0.6341	NPC69179
Remote Similarity	0.6341	NPC216443
Remote Similarity	0.6304	NPC248970
Remote Similarity	0.6304	NPC306238
Remote Similarity	0.6275	NPC327831
Remote Similarity	0.6275	NPC10915
Remote Similarity	0.6226	NPC189301
Remote Similarity	0.6226	NPC176164
Remote Similarity	0.6226	NPC190385
Remote Similarity	0.6222	NPC323974
Remote Similarity	0.6154	NPC260324
Remote Similarity	0.6154	NPC325985
Remote Similarity	0.6111	NPC317143
Remote Similarity	0.6111	NPC321468
Remote Similarity	0.6111	NPC316826
Remote Similarity	0.6111	NPC327748
Remote Similarity	0.6111	NPC254541
Remote Similarity	0.6061	NPC181153
Remote Similarity	0.6047	NPC327250
Remote Similarity	0.6042	NPC227850
Remote Similarity	0.6042	NPC327542
Remote Similarity	0.6038	NPC82239
Remote Similarity	0.6038	NPC317147
Remote Similarity	0.6038	NPC283786
Remote Similarity	0.6038	NPC318260
Remote Similarity	0.6	NPC321419
Remote Similarity	0.6	NPC329564
Remote Similarity	0.6	NPC327170
Remote Similarity	0.5962	NPC322573
Remote Similarity	0.5926	NPC43169
Remote Similarity	0.5926	NPC93861
Remote Similarity	0.5926	NPC327895
Remote Similarity	0.5926	NPC302003
Remote Similarity	0.5926	NPC112224
Remote Similarity	0.5926	NPC245346
Remote Similarity	0.5926	NPC11433
Remote Similarity	0.5833	NPC101249
Remote Similarity	0.5818	NPC64250
Remote Similarity	0.5818	NPC276928
Remote Similarity	0.5818	NPC321536
Remote Similarity	0.5818	NPC268927
Remote Similarity	0.5818	NPC320598
Remote Similarity	0.5714	NPC177191
Remote Similarity	0.5714	NPC68974
Remote Similarity	0.5714	NPC143722
Remote Similarity	0.5686	NPC322946
Remote Similarity	0.5641	NPC141902
Remote Similarity	0.5614	NPC322206
Remote Similarity	0.5614	NPC273037
Remote Similarity	0.5614	NPC118429
Remote Similarity	0.56	NPC17244

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	89.05
ALogP	-1.0955
MLogP	1.46
XLogP	-2.824
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	63.32
RO5 Violation	0