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

Introduction

CAS No. :	501944-43-0	MDL No. :	MFCD08544388
Formula :	C14H13BO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OBHWJBMJYPCGPE-UHFFFAOYSA-N
M.W :	256.06	Pubchem ID :	16244481
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.98
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.21 mg/ml ; 0.00082 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.114 mg/ml ; 0.000446 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0333 mg/ml ; 0.00013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

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

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