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

Introduction

CAS No. :	325142-84-5	MDL No. :	MFCD05863915
Formula :	C13H19BO3	Boiling Point :	No data available
Linear Structure Formula :	(CH3O)C6H4BO2C2(CH3)4	InChI Key :	DMKREZLZDOSDQU-UHFFFAOYSA-N
M.W :	234.10	Pubchem ID :	11413643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.41
TPSA :	27.69 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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.136 mg/ml ; 0.000582 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.177 mg/ml ; 0.000756 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0173 mg/ml ; 0.000074 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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

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