3-Methoxyphenylboronic acid

Introduction

CAS No. :	10365-98-7	MDL No. :	MFCD00161359
Formula :	C7H9BO3	Boiling Point :	-
Linear Structure Formula :	(HO)2BC6H4OCH3	InChI Key :	NLLGFYPSWCMUIV-UHFFFAOYSA-N
M.W :	151.96	Pubchem ID :	2734370
Synonyms :	3-Methoxyphenylboronic acid	Chemical Name :	3-Methoxyphenylboronic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.76
TPSA :	49.69 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.21 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	5.71 mg/ml ; 0.0376 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	6.08 mg/ml ; 0.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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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