(4-Benzoylphenyl)boronic acid

Introduction

CAS No. :	268218-94-6	MDL No. :	MFCD05664212
Formula :	C13H11BO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CWMIVCCXDVRXST-UHFFFAOYSA-N
M.W :	226.04	Pubchem ID :	4197235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.14
TPSA :	57.53 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.264 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.22 mg/ml ; 0.000975 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0392 mg/ml ; 0.000173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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