4-Amino-3-chlorophenylboronic Acid Pinacol Ester

Introduction

CAS No. :	721960-43-6	MDL No. :	MFCD09998359
Formula :	C12H17BClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEXOYZKPTUJSCZ-UHFFFAOYSA-N
M.W :	253.53	Pubchem ID :	44118796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.33
TPSA :	44.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0989 mg/ml ; 0.00039 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0893 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.014 mg/ml ; 0.0000552 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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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