Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methane

Introduction

CAS No. :	78782-17-9	MDL No. :	MFCD27977747
Formula :	C13H26B2O4	Boiling Point :	No data available
Linear Structure Formula :	((CH3)4C2O2B)2CH2	InChI Key :	MQYZGGWWHUGYDR-UHFFFAOYSA-N
M.W :	267.97	Pubchem ID :	11311685
Synonyms :		Chemical Name :	Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methane

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.49
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 :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.252 mg/ml ; 0.000941 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.236 mg/ml ; 0.00088 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0879 mg/ml ; 0.000328 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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