4-Hexylphenylboronic Acid

Introduction

CAS No. :	105365-50-2	MDL No. :	MFCD04039029
Formula :	C12H19BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFYBKGAFWFRFRJ-UHFFFAOYSA-N
M.W :	206.09	Pubchem ID :	4197864
Synonyms :		Chemical Name :	4-Hexylphenylboronic Acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.27
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.081 mg/ml ; 0.000393 mol/l
Class :	Soluble
Log S (Ali) :	-4.33
Solubility :	0.00956 mg/ml ; 0.0000464 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0406 mg/ml ; 0.000197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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