NPASS drugs

Drug Information

Drug ID:	NPD8201
Drug Name:	Propionic Acid
Molecular Formula:	C3H6O2
Canonical SMILES:	CCC(=O)O
Standard InCHI:	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
Standard InCHIKey:	XBDQKXXYIPTUBI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8201

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	4272
0.1-0.2	19182
0.2-0.3	6103
0.3-0.4	823
0.4-0.5	307
0.5-0.6	144
0.6-0.7	39
0.7-0.8	14
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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	NPC181153
High Similarity	0.85	NPC68873
Intermediate Similarity	0.8333	NPC149209
Intermediate Similarity	0.8333	NPC314668
Intermediate Similarity	0.8333	NPC286233
Intermediate Similarity	0.8333	NPC230726
Intermediate Similarity	0.7619	NPC283245
Intermediate Similarity	0.76	NPC3343
Intermediate Similarity	0.7407	NPC292641
Intermediate Similarity	0.7407	NPC174368
Intermediate Similarity	0.7407	NPC151140
Intermediate Similarity	0.7407	NPC122768
Intermediate Similarity	0.7407	NPC61066
Intermediate Similarity	0.7407	NPC104195
Intermediate Similarity	0.7308	NPC320704
Intermediate Similarity	0.7143	NPC241404
Intermediate Similarity	0.7143	NPC320981
Intermediate Similarity	0.7083	NPC203105
Intermediate Similarity	0.7083	NPC8187
Intermediate Similarity	0.7037	NPC236709
Remote Similarity	0.6897	NPC280532
Remote Similarity	0.6897	NPC328569
Remote Similarity	0.6897	NPC307739
Remote Similarity	0.6897	NPC212144
Remote Similarity	0.6897	NPC76217
Remote Similarity	0.6818	NPC7922
Remote Similarity	0.6818	NPC137050
Remote Similarity	0.6667	NPC175342
Remote Similarity	0.6667	NPC14778
Remote Similarity	0.6552	NPC16947
Remote Similarity	0.6552	NPC198126
Remote Similarity	0.6538	NPC41485
Remote Similarity	0.6538	NPC28246
Remote Similarity	0.6538	NPC32280
Remote Similarity	0.6522	NPC37493
Remote Similarity	0.6452	NPC127142
Remote Similarity	0.6452	NPC307027
Remote Similarity	0.6452	NPC217161
Remote Similarity	0.6452	NPC7814
Remote Similarity	0.6296	NPC166804
Remote Similarity	0.6296	NPC211250
Remote Similarity	0.625	NPC191084
Remote Similarity	0.625	NPC316685
Remote Similarity	0.625	NPC168052
Remote Similarity	0.625	NPC250870
Remote Similarity	0.625	NPC260610
Remote Similarity	0.6154	NPC110107
Remote Similarity	0.6129	NPC328710
Remote Similarity	0.6129	NPC18224
Remote Similarity	0.6129	NPC114517
Remote Similarity	0.6129	NPC125575
Remote Similarity	0.6087	NPC171188
Remote Similarity	0.6071	NPC143211
Remote Similarity	0.6061	NPC21290
Remote Similarity	0.6061	NPC155263
Remote Similarity	0.6061	NPC5505
Remote Similarity	0.6061	NPC116709
Remote Similarity	0.6061	NPC9294
Remote Similarity	0.6061	NPC272614
Remote Similarity	0.5926	NPC165122
Remote Similarity	0.5926	NPC3693
Remote Similarity	0.5882	NPC317945
Remote Similarity	0.5882	NPC206924
Remote Similarity	0.5882	NPC109026
Remote Similarity	0.5882	NPC158179
Remote Similarity	0.5882	NPC252843
Remote Similarity	0.5862	NPC316272
Remote Similarity	0.5862	NPC55956
Remote Similarity	0.5862	NPC20903
Remote Similarity	0.5769	NPC307812
Remote Similarity	0.5769	NPC23508
Remote Similarity	0.5769	NPC102686
Remote Similarity	0.5758	NPC325165
Remote Similarity	0.5758	NPC317203
Remote Similarity	0.5714	NPC127134
Remote Similarity	0.5714	NPC201132
Remote Similarity	0.5714	NPC325454
Remote Similarity	0.5714	NPC73245
Remote Similarity	0.5714	NPC38930
Remote Similarity	0.5714	NPC259649
Remote Similarity	0.5667	NPC180423
Remote Similarity	0.5667	NPC127696
Remote Similarity	0.5667	NPC248139
Remote Similarity	0.5667	NPC270334

Drug Structure

External Identifiers

TTD
DrugBank	DB03766
ChEMBL	CHEMBL14021
IUPHAR/BPS
PharmaGKB
KEGG Drug	D02310
PubChem CID
ChEBI	30768
CAS Number	79-09-4

Drug Properties

Molecular Weight	74.04
ALogP	-0.1537
MLogP	1.57
XLogP	0.173
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0