(4-Chloro-2-methoxyphenyl)boronic acid

Introduction

CAS No. :	762287-57-0	MDL No. :	MFCD02684317
Formula :	C7H8BClO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NZRRMTBNTSBIFH-UHFFFAOYSA-N
M.W :	186.40	Pubchem ID :	3858606
Synonyms :		Chemical Name :	(4-Chloro-2-methoxyphenyl)boronic acid

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 :	47.77
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.39

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 :	1.37 mg/ml ; 0.00734 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.56 mg/ml ; 0.00834 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.73 mg/ml ; 0.00927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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