(4-(2-Methoxyethoxy)phenyl)boronic acid

Introduction

CAS No. :	265664-52-6	MDL No. :	MFCD03452784
Formula :	C9H13BO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ODKMFCPXFMQWHA-UHFFFAOYSA-N
M.W :	196.01	Pubchem ID :	23508303
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.46
TPSA :	58.92 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	-0.61
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-0.53
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	6.92 mg/ml ; 0.0353 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	6.75 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.1 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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