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

Introduction

CAS No. :	166330-03-6	MDL No. :	MFCD09271779
Formula :	C7H14BBrO2	Boiling Point :	-
Linear Structure Formula :	C2O2B(CH3)4CH2Br	InChI Key :	KBGMAXNDJAGTDD-UHFFFAOYSA-N
M.W :	220.90	Pubchem ID :	10955110
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.58
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.86 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	2.09 mg/ml ; 0.00945 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.398 mg/ml ; 0.0018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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