2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium chloride

Introduction

CAS No. :	51-15-0	MDL No. :	MFCD00011981
Formula :	C7H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	172.61	Pubchem ID :	-
Synonyms :	2-PAM chloride;Pralidoxime (chloride);2-PAM;2-PAM (chloride)	Chemical Name :	2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium chloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.27
TPSA :	36.47 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.42
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	-2.68
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	-0.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.676 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.02 mg/ml ; 0.00594 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	14.4 mg/ml ; 0.0836 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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