(2-Amino-4-(methoxycarbonyl)phenyl)boronic acid hydrochloride

Introduction

CAS No. :	380430-55-7	MDL No. :	MFCD02258941
Formula :	C8H11BClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDUSDMZTKZZVAW-UHFFFAOYSA-N
M.W :	231.44	Pubchem ID :	16427083
Synonyms :		Chemical Name :	(2-Amino-4-(methoxycarbonyl)phenyl)boronic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.92
TPSA :	92.78 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	-1.56
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.38 mg/ml ; 0.00598 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.291 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	22.6 mg/ml ; 0.0977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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