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

Introduction

CAS No. :	364044-44-0	MDL No. :	MFCD08544389
Formula :	C12H10BClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVKZNRXWZCBUPY-UHFFFAOYSA-N
M.W :	232.47	Pubchem ID :	16244482
Synonyms :		Chemical Name :	(4'-Chloro-[1,1'-biphenyl]-4-yl)boronic acid

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 :	66.71
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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0527 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0588 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.00868 mg/ml ; 0.0000373 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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