Trimethyloctylammonium bromide

Introduction

CAS No. :	2083-68-3	MDL No. :	MFCD00051873
Formula :	C11H26BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCOHAFVJQZPUKF-UHFFFAOYSA-M
M.W :	252.23	Pubchem ID :	74964
Synonyms :	Trimethyl-n-octylammonium bromide

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.29
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.34
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	116.0 mg/ml ; 0.46 mol/l
Class :	Very soluble
Log S (Ali) :	1.44
Solubility :	7030.0 mg/ml ; 27.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0123 mg/ml ; 0.0000486 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.67

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

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