(3-(2-Ethoxy-2-oxoethyl)phenyl)boronic acid

Introduction

CAS No. :	1256345-69-3	MDL No. :	MFCD08704681
Formula :	C10H13BO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDWZKERCECMYJX-UHFFFAOYSA-N
M.W :	208.02	Pubchem ID :	53216302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.94
TPSA :	66.76 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.03 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	2.23 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.37 mg/ml ; 0.00659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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