N-Methyl-N,N-dioctyloctan-1-aminium chloride

Introduction

CAS No. :	5137-55-3	MDL No. :	MFCD00011862
Formula :	C25H54ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XKBGEWXEAPTVCK-UHFFFAOYSA-M
M.W :	404.16	Pubchem ID :	21218
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 :	130.52
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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.41
Log Po/w (XLOGP3) :	5.53
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	8.69
Consensus Log Po/w :	4.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0146 mg/ml ; 0.000036 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.29
Solubility :	0.00207 mg/ml ; 0.00000513 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.93
Solubility :	0.0000000474 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.24

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P270-P264-P280-P302+P352-P391-P362+P364-P332+P313-P301+P310+P330-P305+P351+P338+P310-P405	UN#:	2811
Hazard Statements:	H301-H315-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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