(5-Phenylpyridin-3-yl)boronic acid

Introduction

CAS No. :	850991-38-7	MDL No. :	MFCD08061934
Formula :	C11H10BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVWWKNZKPWWOCF-UHFFFAOYSA-N
M.W :	199.01	Pubchem ID :	45790037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.5
TPSA :	53.35 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 :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.786 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.57 mg/ml ; 0.00788 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0728 mg/ml ; 0.000366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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