(3-Bromo-2-chloro-6-methoxyphenyl)boronic acid

Introduction

CAS No. :	1309981-00-7	MDL No. :	MFCD12026732
Formula :	C7H7BBrClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLIFWSMTZIXOGZ-UHFFFAOYSA-N
M.W :	265.30	Pubchem ID :	44558164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	55.47
TPSA :	49.69 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.248 mg/ml ; 0.000933 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.426 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.345 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

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

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