56375-79-2 N,N-Dibutyl-N-methylbutan-1-aminium chloride

Introduction

CAS No. :	56375-79-2	MDL No. :	MFCD00011847
Formula :	C13H30ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPILPUZVTYHGIL-UHFFFAOYSA-M
M.W :	235.84	Pubchem ID :	91822
Synonyms :		Chemical Name :	N,N-Dibutyl-N-methylbutan-1-aminium chloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.83
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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.1
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	34.5 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (Ali) :	0.24
Solubility :	411.0 mg/ml ; 1.74 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00174 mg/ml ; 0.00000738 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.49

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

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