4-(Diphenylmethylene)-1,1-dimethylpiperidin-1-ium methyl sulfate

Introduction

CAS No. :	62-97-5	MDL No. :	MFCD00865157
Formula :	C21H27NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	389.51	Pubchem ID :	-
Synonyms :	Diphemanil mesylate;Diphemanil (methyl sulfate);NSC 41725;Diphemanil Methylsulfate	Chemical Name :	4-(Diphenylmethylene)-1,1-dimethylpiperidin-1-ium methyl sulfate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.31
TPSA :	74.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.6
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	-0.76
Log Po/w (SILICOS-IT) :	4.42
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.0089 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.84
Solubility :	0.00567 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.16
Solubility :	0.000027 mg/ml ; 0.0000000693 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338-P342+P311	UN#:	2811
Hazard Statements:	H301-H318-H334	Packing Group:	Ⅲ
GHS Pictogram:

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