Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Introduction

CAS No. :	480425-35-2	MDL No. :	MFCD03789258
Formula :	C14H19BO4	Boiling Point :	-
Linear Structure Formula :	C(CH3)2C(CH3)2O2B(C6H4COOCH3)	InChI Key :	JBJGSVBGUBATNH-UHFFFAOYSA-N
M.W :	262.11	Pubchem ID :	2734651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.2
TPSA :	44.76 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.151 mg/ml ; 0.000576 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.116 mg/ml ; 0.000441 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.022 mg/ml ; 0.0000839 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

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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