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

Introduction

CAS No. :	1256360-55-0	MDL No. :	MFCD18087736
Formula :	C13H17BBrClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RFXSZNZSFDRTPC-UHFFFAOYSA-N
M.W :	331.44	Pubchem ID :	53217284
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	80.76
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 :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00859 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0217 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000477 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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