Phenylboronic acid

Introduction

CAS No. :	98-80-6	MDL No. :	MFCD00002103
Formula :	C6H7BO2	Boiling Point :	-
Linear Structure Formula :	(OH)2B(C6H5)	InChI Key :	HXITXNWTGFUOAU-UHFFFAOYSA-N
M.W :	121.93	Pubchem ID :	66827
Synonyms :	Phenylboron dihydroxide

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.27
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	-0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	3.47 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	6.67 mg/ml ; 0.0547 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	7.0 mg/ml ; 0.0574 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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

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