N-Methyl-N,N-dioctyloctan-1-aminium hydrogensulfate

Introduction

CAS No. :	59158-14-4	MDL No. :	MFCD03095545
Formula :	C25H55NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWSPFHZPVVWJCO-UHFFFAOYSA-M
M.W :	465.77	Pubchem ID :	10939560
Synonyms :		Chemical Name :	N-Methyl-N,N-dioctyloctan-1-aminium hydrogensulfate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	21
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	137.03
TPSA :	85.81 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.16
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	8.6
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	8.69
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.164 mg/ml ; 0.000353 mol/l
Class :	Soluble
Log S (Ali) :	-4.83
Solubility :	0.0069 mg/ml ; 0.0000148 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.93
Solubility :	0.0000000546 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

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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