3204-68-0 N-Benzyl-N,N-dimethylbenzenaminium chloride

Introduction

CAS No. :	3204-68-0	MDL No. :	MFCD00031566
Formula :	C15H18ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLRKASHXFNIPLZ-UHFFFAOYSA-M
M.W :	247.76	Pubchem ID :	76668
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.17
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.07
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0123 mg/ml ; 0.0000498 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.84
Solubility :	0.0361 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.16
Solubility :	0.000173 mg/ml ; 0.0000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.26

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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