N,N-Dimethyl-N-(2-phenoxyethyl)dodecan-1-aminium bromide

Introduction

CAS No. :	538-71-6	MDL No. :	MFCD00011769
Formula :	C22H40BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJIYIVCMRYCWSE-UHFFFAOYSA-M
M.W :	414.46	Pubchem ID :	10866
Synonyms :	Domiphen (bromide);NSC-39415	Chemical Name :	N,N-Dimethyl-N-(2-phenoxyethyl)dodecan-1-aminium bromide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	15
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.34
TPSA :	9.23 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) :	-2.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.98
Log Po/w (XLOGP3) :	8.5
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	6.11
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.95
Solubility :	0.0000463 mg/ml ; 0.000000112 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.57
Solubility :	0.00000113 mg/ml ; 0.0000000027 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.59
Solubility :	0.00000107 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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