NPASS drugs

Drug Information

Drug ID:	NPD9457
Drug Name:	Methacholine
Molecular Formula:	C8H18NO2
Canonical SMILES:	CC(C[N+](C)(C)C)OC(=O)C
Standard InCHI:	InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
Standard InCHIKey:	NZWOPGCLSHLLPA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9457

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	128
0.1-0.2	17361
0.2-0.3	10612
0.3-0.4	2222
0.4-0.5	448
0.5-0.6	102
0.6-0.7	14
0.7-0.8	2
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8684	NPC1591
Intermediate Similarity	0.7917	NPC325180
Intermediate Similarity	0.7917	NPC35816
Remote Similarity	0.675	NPC59650
Remote Similarity	0.6471	NPC198398
Remote Similarity	0.6471	NPC27359
Remote Similarity	0.6471	NPC295832
Remote Similarity	0.6333	NPC322319
Remote Similarity	0.6333	NPC326651
Remote Similarity	0.6333	NPC325117
Remote Similarity	0.6316	NPC127134
Remote Similarity	0.614	NPC319991
Remote Similarity	0.6136	NPC229838
Remote Similarity	0.6129	NPC10716
Remote Similarity	0.6032	NPC29598
Remote Similarity	0.6032	NPC212866
Remote Similarity	0.6	NPC88135
Remote Similarity	0.5952	NPC281883
Remote Similarity	0.5854	NPC127696
Remote Similarity	0.5789	NPC293551
Remote Similarity	0.5789	NPC110107
Remote Similarity	0.5714	NPC325909
Remote Similarity	0.5672	NPC178919
Remote Similarity	0.5672	NPC263281
Remote Similarity	0.5641	NPC32280
Remote Similarity	0.5641	NPC41485
Remote Similarity	0.5641	NPC3693
Remote Similarity	0.561	NPC136014

Drug Structure

External Identifiers

TTD	DNC004591
DrugBank	DB06709
ChEMBL	CHEMBL978
IUPHAR/BPS	7438
PharmaGKB	PA165958382
KEGG Drug
PubChem CID	1993
ChEBI	6804
CAS Number	55-92-5

Drug Properties

Molecular Weight	160.13
ALogP	-1.2057
MLogP	2.01
XLogP	0.363
HDA	2
HBD	0
Rotatable Bonds	9
TPSA	26.3
RO5 Violation	0