N-Methyl-N,N-dioctyloctan-1-aminium bromide

Introduction

CAS No. :	35675-80-0	MDL No. :	MFCD00043161
Formula :	C25H54BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QLPMKRZYJPNIRP-UHFFFAOYSA-M
M.W :	448.61	Pubchem ID :	11503288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	21
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.59
TPSA :	0.0 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) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.38
Log Po/w (XLOGP3) :	5.7
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	8.69
Consensus Log Po/w :	4.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.83
Solubility :	0.00669 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.47
Solubility :	0.00153 mg/ml ; 0.00000342 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.93
Solubility :	0.0000000526 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.31

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

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