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

Introduction

CAS No. :	1150271-74-1	MDL No. :	MFCD11855987
Formula :	C13H17BBrFO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	314.99	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.71
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.022 mg/ml ; 0.0000697 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.64
Solubility :	0.0716 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.000964 mg/ml ; 0.00000306 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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