Tetrabutyl ammonium chloride xhydrate

Introduction

CAS No. :	37451-68-6	MDL No. :	MFCD00149970
Formula :	C16H36N.Cl.xH2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FODWRUPJCKASBN-UHFFFAOYSA-M
M.W :	295.93 (monohydrous basis)	Pubchem ID :	16212273
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.3
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.54
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	9.35 mg/ml ; 0.0316 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	51.2 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000133 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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