Tetrabutylammonium hydrogensulfate

Introduction

CAS No. :	32503-27-8	MDL No. :	MFCD00011637
Formula :	C16H37NO4S	Boiling Point :	-
Linear Structure Formula :	[(C4H9)4N]HSO4	InChI Key :	SHFJWMWCIHQNCP-UHFFFAOYSA-M
M.W :	339.53	Pubchem ID :	94433
Synonyms :	TBAHS-MB

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.77
TPSA :	85.81 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.36
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	5.09
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	68.8 mg/ml ; 0.203 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	86.1 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000152 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P501-P261-P270-P240-P210-P241-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:	1325
Hazard Statements:	H302+H312+H332-H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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