(4-(Ethylsulfonyl)phenyl)boronic acid

Introduction

CAS No. :	352530-24-6	MDL No. :	MFCD02093076
Formula :	C8H11BO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVBNDDGEVPNUNA-UHFFFAOYSA-N
M.W :	214.05	Pubchem ID :	2773420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.17
TPSA :	82.98 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	-1.09
Consensus Log Po/w :	-0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	5.93 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.9 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.08 mg/ml ; 0.00971 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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