N-Benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium chloride

Introduction

CAS No. :	121-54-0	MDL No. :	MFCD00011742
Formula :	C27H42ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UREZNYTWGJKWBI-UHFFFAOYSA-M
M.W :	448.08	Pubchem ID :	8478
Synonyms :		Chemical Name :	N-Benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium chloride

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.56
Num. rotatable bonds :	12
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.81
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.67
Log Po/w (XLOGP3) :	7.5
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	6.37
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.84
Solubility :	0.0000651 mg/ml ; 0.000000145 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.72
Solubility :	0.00000851 mg/ml ; 0.000000019 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.6
Solubility :	0.000000113 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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