5-Bromo-2-methoxyphenylboronic acid

Introduction

CAS No. :	89694-45-1	MDL No. :	MFCD00093409
Formula :	C7H8BBrO3	Boiling Point :	-
Linear Structure Formula :	CH3OC6H3BrB(OH)2	InChI Key :	FVRLSHRAYPFXRQ-UHFFFAOYSA-N
M.W :	230.85	Pubchem ID :	4532730
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	50.46
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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.823 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.67 mg/ml ; 0.00723 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.22 mg/ml ; 0.0053 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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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