4'-Borono-[1,1'-biphenyl]-4-carboxylic acid

Introduction

CAS No. :	872341-95-2	MDL No. :	MFCD29077670
Formula :	C13H11BO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CYHASYNKKTWLFZ-UHFFFAOYSA-N
M.W :	242.04	Pubchem ID :	101373121
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	68.66
TPSA :	77.76 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.317 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.14 mg/ml ; 0.000577 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.158 mg/ml ; 0.000652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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