(4-(tert-Butyl)phenyl)boronic acid

Introduction

CAS No. :	123324-71-0	MDL No. :	MFCD01009697
Formula :	C10H15BO2	Boiling Point :	-
Linear Structure Formula :	(HO)2BC6H4C(CH3)3	InChI Key :	MNJYZNVROSZZQC-UHFFFAOYSA-N
M.W :	178.04	Pubchem ID :	2734320
Synonyms :		Chemical Name :	(4-(tert-Butyl)phenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.54
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.333 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.18 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.568 mg/ml ; 0.00319 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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