NPASS drugs

Drug Information

Drug ID:	NPD8217
Drug Name:
Molecular Formula:	C3H7NO3
Canonical SMILES:	OC[C@H](C(=O)O)N
Standard InCHI:	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1
Standard InCHIKey:	MTCFGRXMJLQNBG-UWTATZPHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8217

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	1238
0.1-0.2	21445
0.2-0.3	6924
0.3-0.4	860
0.4-0.5	240
0.5-0.6	96
0.6-0.7	55
0.7-0.8	22
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC219143
High Similarity	1.0	NPC226265
Intermediate Similarity	0.8444	NPC270805
Intermediate Similarity	0.8444	NPC93888
Intermediate Similarity	0.8409	NPC181588
Intermediate Similarity	0.8205	NPC21290
Intermediate Similarity	0.8205	NPC116709
Intermediate Similarity	0.8205	NPC272614
Intermediate Similarity	0.8043	NPC286989
Intermediate Similarity	0.8	NPC63621
Intermediate Similarity	0.7917	NPC329495
Intermediate Similarity	0.7907	NPC107645
Intermediate Similarity	0.7447	NPC327542
Intermediate Similarity	0.7442	NPC121517
Intermediate Similarity	0.7442	NPC326992
Intermediate Similarity	0.7442	NPC326212
Intermediate Similarity	0.7442	NPC53449
Intermediate Similarity	0.7442	NPC168375
Intermediate Similarity	0.7442	NPC237525
Intermediate Similarity	0.7391	NPC309658
Intermediate Similarity	0.7273	NPC317691
Intermediate Similarity	0.7273	NPC326808
Intermediate Similarity	0.7273	NPC254482
Intermediate Similarity	0.7273	NPC110533
Intermediate Similarity	0.7234	NPC136159
Intermediate Similarity	0.717	NPC43169
Intermediate Similarity	0.717	NPC112224
Intermediate Similarity	0.717	NPC93861
Intermediate Similarity	0.717	NPC327895
Intermediate Similarity	0.7111	NPC167986
Intermediate Similarity	0.7111	NPC291186
Intermediate Similarity	0.7	NPC114517
Remote Similarity	0.6957	NPC325097
Remote Similarity	0.6957	NPC126925
Remote Similarity	0.6957	NPC132307
Remote Similarity	0.6957	NPC198301
Remote Similarity	0.6842	NPC126681
Remote Similarity	0.6809	NPC327698
Remote Similarity	0.6809	NPC329263
Remote Similarity	0.6809	NPC118459
Remote Similarity	0.6809	NPC285322
Remote Similarity	0.6809	NPC208793
Remote Similarity	0.675	NPC145217
Remote Similarity	0.675	NPC84444
Remote Similarity	0.6667	NPC66043
Remote Similarity	0.6667	NPC49952
Remote Similarity	0.6667	NPC185755
Remote Similarity	0.6667	NPC136476
Remote Similarity	0.6667	NPC213876
Remote Similarity	0.6667	NPC297220
Remote Similarity	0.6667	NPC228932
Remote Similarity	0.6531	NPC118187
Remote Similarity	0.6531	NPC316168
Remote Similarity	0.6531	NPC204364
Remote Similarity	0.6512	NPC9294
Remote Similarity	0.6415	NPC60672
Remote Similarity	0.6415	NPC322091
Remote Similarity	0.64	NPC140872
Remote Similarity	0.64	NPC318523
Remote Similarity	0.64	NPC93081
Remote Similarity	0.64	NPC153370
Remote Similarity	0.6275	NPC324825
Remote Similarity	0.6275	NPC245027
Remote Similarity	0.6275	NPC62045
Remote Similarity	0.6275	NPC112890
Remote Similarity	0.6275	NPC152451
Remote Similarity	0.6275	NPC43204
Remote Similarity	0.6275	NPC174246
Remote Similarity	0.6275	NPC193989
Remote Similarity	0.6275	NPC84636
Remote Similarity	0.6275	NPC226027
Remote Similarity	0.6275	NPC162620
Remote Similarity	0.6275	NPC316231
Remote Similarity	0.6275	NPC170739
Remote Similarity	0.625	NPC190385
Remote Similarity	0.6222	NPC18188
Remote Similarity	0.6154	NPC137958
Remote Similarity	0.6154	NPC125736
Remote Similarity	0.6154	NPC114990
Remote Similarity	0.6154	NPC273330
Remote Similarity	0.6154	NPC315977
Remote Similarity	0.6122	NPC191136
Remote Similarity	0.6053	NPC262962
Remote Similarity	0.6038	NPC200550
Remote Similarity	0.6038	NPC155156
Remote Similarity	0.6034	NPC68974
Remote Similarity	0.6	NPC2801
Remote Similarity	0.5968	NPC118524
Remote Similarity	0.5962	NPC328378
Remote Similarity	0.5952	NPC313303
Remote Similarity	0.5926	NPC197087
Remote Similarity	0.5926	NPC317815
Remote Similarity	0.5926	NPC190184
Remote Similarity	0.5909	NPC134570
Remote Similarity	0.5849	NPC198398
Remote Similarity	0.5849	NPC295832
Remote Similarity	0.5849	NPC27359
Remote Similarity	0.5849	NPC319175
Remote Similarity	0.5833	NPC105488
Remote Similarity	0.5818	NPC279661
Remote Similarity	0.5818	NPC321118
Remote Similarity	0.5818	NPC183845
Remote Similarity	0.5818	NPC316889
Remote Similarity	0.5818	NPC145235
Remote Similarity	0.5738	NPC106216
Remote Similarity	0.5738	NPC88898
Remote Similarity	0.5714	NPC141902
Remote Similarity	0.5714	NPC276294
Remote Similarity	0.5714	NPC102815
Remote Similarity	0.5714	NPC10915
Remote Similarity	0.5714	NPC327831
Remote Similarity	0.5686	NPC198196
Remote Similarity	0.5652	NPC69179
Remote Similarity	0.5652	NPC216443
Remote Similarity	0.5614	NPC325985
Remote Similarity	0.5614	NPC38463
Remote Similarity	0.5606	NPC315199
Remote Similarity	0.56	NPC323974

Drug Structure

External Identifiers

TTD	DNC002629
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71077
ChEBI
CAS Number

Drug Properties

Molecular Weight	105.04
ALogP	-1.5955
MLogP	1.35
XLogP	-3.956
HDA	4
HBD	3
Rotatable Bonds	5
TPSA	83.55
RO5 Violation	0