(4'-Methyl-[1,1'-biphenyl]-4-yl)boronic acid

Introduction

CAS No. :	393870-04-7	MDL No. :	MFCD04038170
Formula :	C13H13BO2	Boiling Point :	-
Linear Structure Formula :	CH3C6H4C6H4B(OH)2	InChI Key :	UVCRLTMCDUXFSL-UHFFFAOYSA-N
M.W :	212.05	Pubchem ID :	23005380
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.67
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0938 mg/ml ; 0.000442 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.0998 mg/ml ; 0.000471 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0134 mg/ml ; 0.0000632 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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