(3-Aminophenyl)boronic acid

Introduction

CAS No. :	30418-59-8	MDL No. :	MFCD00007755
Formula :	C6H8BNO2	Boiling Point :	No data available
Linear Structure Formula :	C6H4(B(OH)2)NH2	InChI Key :	JMZFEHDNIAQMNB-UHFFFAOYSA-N
M.W :	136.94	Pubchem ID :	92269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.67
TPSA :	66.48 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 :	Yes
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	-1.04
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	-1.44
Consensus Log Po/w :	-0.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	9.44 mg/ml ; 0.0689 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	10.8 mg/ml ; 0.0789 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	17.3 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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