NPASS drugs

Drug Information

Drug ID:	NPD9236
Drug Name:	Acetylcholine
Molecular Formula:	C7H16NO2
Canonical SMILES:	CC(=O)OCC[N+](C)(C)C
Standard InCHI:	InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
Standard InCHIKey:	OIPILFWXSMYKGL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9236

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	1008
0.1-0.2	21426
0.2-0.3	6923
0.3-0.4	1149
0.4-0.5	296
0.5-0.6	75
0.6-0.7	11
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
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	NPC1591
Intermediate Similarity	0.7714	NPC59650
Remote Similarity	0.6875	NPC35816
Remote Similarity	0.6875	NPC325180
Remote Similarity	0.6486	NPC325909
Remote Similarity	0.6389	NPC136014
Remote Similarity	0.6364	NPC23508
Remote Similarity	0.6216	NPC326044
Remote Similarity	0.6176	NPC110107
Remote Similarity	0.6098	NPC229838
Remote Similarity	0.6	NPC3693
Remote Similarity	0.6	NPC41485
Remote Similarity	0.6	NPC32280
Remote Similarity	0.5854	NPC134570
Remote Similarity	0.5833	NPC166804
Remote Similarity	0.5833	NPC127134
Remote Similarity	0.5833	NPC201132
Remote Similarity	0.58	NPC295832
Remote Similarity	0.58	NPC27359
Remote Similarity	0.58	NPC198398
Remote Similarity	0.5789	NPC127696
Remote Similarity	0.575	NPC260324
Remote Similarity	0.5676	NPC143211
Remote Similarity	0.5676	NPC248233
Remote Similarity	0.5625	NPC195448

Drug Structure

External Identifiers

TTD	DIB016135
DrugBank	DB03128
ChEMBL	CHEMBL667
IUPHAR/BPS
PharmaGKB	PA448031
KEGG Drug
PubChem CID	187
ChEBI	15355
CAS Number	51-84-3

Drug Properties

Molecular Weight	146.12
ALogP	-1.195
MLogP	1.9
XLogP	-0.097
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	26.3
RO5 Violation	0