480996-05-2 4'-Bromo-4-biphenylboronic acid

Introduction

CAS No. :	480996-05-2	MDL No. :	MFCD02251652
Formula :	C12H10BBrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HQAGDFJHKPSZHT-UHFFFAOYSA-N
M.W :	276.92	Pubchem ID :	3841607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.4
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0305 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0607 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00611 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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

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