2-Benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	87100-28-5	MDL No. :	MFCD05663841
Formula :	C13H19BO2	Boiling Point :	-
Linear Structure Formula :	(CH3)4C2O2BCH2C6H5	InChI Key :	YCNQPAVKQPLZRS-UHFFFAOYSA-N
M.W :	218.10	Pubchem ID :	3864964
Synonyms :		Chemical Name :	2-Benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.19
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 :	Yes
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0966 mg/ml ; 0.000443 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.12 mg/ml ; 0.00055 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.00852 mg/ml ; 0.0000391 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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