NPASS drugs

Drug Information

Drug ID:	NPD7364
Drug Name:	Acetic Acid
Molecular Formula:	C2H4O2
Canonical SMILES:	CC(=O)O
Standard InCHI:	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
Standard InCHIKey:	QTBSBXVTEAMEQO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7364

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	9513
0.1-0.2	17264
0.2-0.3	3210
0.3-0.4	573
0.4-0.5	214
0.5-0.6	82
0.6-0.7	23
0.7-0.8	8
0.8-0.85	0
0.85-0.9	2
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	NPC68873
High Similarity	0.8889	NPC283245
High Similarity	0.85	NPC181153
Intermediate Similarity	0.7895	NPC137050
Intermediate Similarity	0.7895	NPC7922
Intermediate Similarity	0.75	NPC37493
Intermediate Similarity	0.7143	NPC260610
Intermediate Similarity	0.7083	NPC314668
Intermediate Similarity	0.7083	NPC149209
Intermediate Similarity	0.7083	NPC286233
Intermediate Similarity	0.7083	NPC230726
Remote Similarity	0.6667	NPC165122
Remote Similarity	0.6538	NPC316272
Remote Similarity	0.6522	NPC102686
Remote Similarity	0.6522	NPC8187
Remote Similarity	0.6522	NPC307812
Remote Similarity	0.6522	NPC23508
Remote Similarity	0.6522	NPC203105
Remote Similarity	0.64	NPC3343
Remote Similarity	0.6296	NPC174368
Remote Similarity	0.6296	NPC292641
Remote Similarity	0.6296	NPC61066
Remote Similarity	0.6296	NPC104195
Remote Similarity	0.6296	NPC151140
Remote Similarity	0.6296	NPC122768
Remote Similarity	0.625	NPC158994
Remote Similarity	0.625	NPC110107
Remote Similarity	0.6154	NPC320704
Remote Similarity	0.6071	NPC320981
Remote Similarity	0.6071	NPC241404
Remote Similarity	0.6	NPC3693
Remote Similarity	0.6	NPC28246
Remote Similarity	0.6	NPC41485
Remote Similarity	0.6	NPC32280
Remote Similarity	0.5926	NPC126681
Remote Similarity	0.5926	NPC20903
Remote Similarity	0.5926	NPC319333
Remote Similarity	0.5926	NPC236709
Remote Similarity	0.5909	NPC301950
Remote Similarity	0.5909	NPC173862
Remote Similarity	0.5862	NPC76217
Remote Similarity	0.5862	NPC280532
Remote Similarity	0.5862	NPC307739
Remote Similarity	0.5862	NPC212144
Remote Similarity	0.5862	NPC328569
Remote Similarity	0.5769	NPC166804
Remote Similarity	0.5769	NPC201132
Remote Similarity	0.5769	NPC278758
Remote Similarity	0.5769	NPC127134
Remote Similarity	0.5769	NPC211250
Remote Similarity	0.5667	NPC14778
Remote Similarity	0.5667	NPC175342
Remote Similarity	0.5667	NPC260324

Drug Structure

External Identifiers

TTD	DAP001315
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	176
ChEBI
CAS Number

Drug Properties

Molecular Weight	60.02
ALogP	-0.2299
MLogP	1.46
XLogP	-0.08
HDA	2
HBD	1
Rotatable Bonds	2
TPSA	37.3
RO5 Violation	0