2-(2,3-Dihydrobenzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	934586-50-2	MDL No. :	MFCD11109314
Formula :	C14H19BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCAAUTYLSSDHFV-UHFFFAOYSA-N
M.W :	246.11	Pubchem ID :	43811027
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.26
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.103 mg/ml ; 0.000417 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.173 mg/ml ; 0.000704 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0125 mg/ml ; 0.0000508 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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