2-(3-Bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	594823-67-3	MDL No. :	MFCD12545926
Formula :	C12H16BBrO2	Boiling Point :	-
Linear Structure Formula :	C6H4(B(OC(CH3)2C(CH3)2O))Br	InChI Key :	FHCWGLQDAMYXJS-UHFFFAOYSA-N
M.W :	282.97	Pubchem ID :	9993953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.62
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0239 mg/ml ; 0.0000844 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.67
Solubility :	0.0599 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00404 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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