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

Introduction

CAS No. :	365564-10-9	MDL No. :	MFCD05863909
Formula :	C14H21BO4	Boiling Point :	-
Linear Structure Formula :	(CH3O)2C6H3B(OC(CH3)2C(CH3)2O)	InChI Key :	QPWUFMRNTUHMJD-UHFFFAOYSA-N
M.W :	264.13	Pubchem ID :	15906195
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.9
TPSA :	36.92 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.9
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) :	-3.31
Solubility :	0.13 mg/ml ; 0.000491 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.137 mg/ml ; 0.00052 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0147 mg/ml ; 0.0000557 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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