(2-Methoxy-4,6-dimethylphenyl)boronic acid

Introduction

CAS No. :	355836-08-7	MDL No. :	MFCD04037222
Formula :	C9H13BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFFAFBPZFGAMJJ-UHFFFAOYSA-N
M.W :	180.01	Pubchem ID :	21931520
Synonyms :		Chemical Name :	(2-Methoxy-4,6-dimethylphenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.69
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.18
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) :	-2.13
Solubility :	1.34 mg/ml ; 0.00742 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.18 mg/ml ; 0.00657 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.16 mg/ml ; 0.00647 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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