NPASS drugs

Drug Information

Drug ID:	NPD7365
Drug Name:	Acetic acid
Molecular Formula:	C2H4O2
Canonical SMILES:	[O-]C(=O)C
Standard InCHI:	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
Standard InCHIKey:	QTBSBXVTEAMEQO-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7365

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	15169
0.1-0.2	13823
0.2-0.3	1364
0.3-0.4	350
0.4-0.5	119
0.5-0.6	49
0.6-0.7	9
0.7-0.8	4
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8235	NPC283245
Intermediate Similarity	0.8235	NPC68873
Intermediate Similarity	0.8235	NPC137050
Intermediate Similarity	0.7778	NPC37493
Intermediate Similarity	0.7368	NPC260610
Intermediate Similarity	0.7222	NPC7922
Intermediate Similarity	0.7	NPC181153
Remote Similarity	0.6667	NPC23508
Remote Similarity	0.6667	NPC203105
Remote Similarity	0.6667	NPC8187
Remote Similarity	0.6364	NPC110107
Remote Similarity	0.6087	NPC32280
Remote Similarity	0.6087	NPC28246
Remote Similarity	0.6087	NPC41485
Remote Similarity	0.6087	NPC3693
Remote Similarity	0.6	NPC173862
Remote Similarity	0.5909	NPC307812
Remote Similarity	0.5909	NPC102686
Remote Similarity	0.5833	NPC211250
Remote Similarity	0.5833	NPC314668
Remote Similarity	0.5833	NPC286233
Remote Similarity	0.5833	NPC149209
Remote Similarity	0.5833	NPC127134
Remote Similarity	0.5833	NPC230726
Remote Similarity	0.5833	NPC166804
Remote Similarity	0.5833	NPC201132
Remote Similarity	0.5652	NPC158994
Remote Similarity	0.56	NPC143211
Remote Similarity	0.56	NPC248233

Drug Structure

External Identifiers

TTD	DIB015878
DrugBank	DB03166
ChEMBL	CHEMBL539
IUPHAR/BPS
PharmaGKB	PA448021
KEGG Drug	D00010
PubChem CID
ChEBI	15366
CAS Number	64-19-7

Drug Properties

Molecular Weight	59.01
ALogP	-0.9077
MLogP	1.46
XLogP	-0.561
HDA	2
HBD	0
Rotatable Bonds	2
TPSA	40.13
RO5 Violation	0