2-(5-Bromo-[1,1'-biphenyl]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	2244251-87-2	MDL No. :	MFCD30536241
Formula :	C18H20BBrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVVGOHGOGLAJKR-UHFFFAOYSA-N
M.W :	359.07	Pubchem ID :	123134784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.05
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.000836 mg/ml ; 0.00000233 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00155 mg/ml ; 0.0000043 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.32
Solubility :	0.0000172 mg/ml ; 0.000000048 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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