4-Vinylbenzeneboronic acid

Introduction

CAS No. :	2156-04-9	MDL No. :	MFCD00239441
Formula :	C8H9BO2	Boiling Point :	-
Linear Structure Formula :	B(OH)2C6H4CHCH2	InChI Key :	QWMJEUJXWVZSAG-UHFFFAOYSA-N
M.W :	147.97	Pubchem ID :	2734393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.36
TPSA :	40.46 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.36 mg/ml ; 0.00918 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.29 mg/ml ; 0.00869 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	2.86 mg/ml ; 0.0193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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