(2-Methoxy-4-(trifluoromethoxy)phenyl)boronic acid

Introduction

CAS No. :	355836-10-1	MDL No. :	MFCD04037221
Formula :	C8H8BF3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJCQJELUJDPGEY-UHFFFAOYSA-N
M.W :	235.95	Pubchem ID :	22490042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.44
TPSA :	58.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.644 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.339 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	2.1 mg/ml ; 0.00891 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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

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