4-Amino-3-nitrophenylboronic Acid Pinacol Ester

Introduction

CAS No. :	833486-94-5	MDL No. :	MFCD06795680
Formula :	C12H17BN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QOYJKGGBFKVKDP-UHFFFAOYSA-N
M.W :	264.09	Pubchem ID :	16217914
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.14
TPSA :	90.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.158 mg/ml ; 0.000598 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0184 mg/ml ; 0.0000698 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.252 mg/ml ; 0.000955 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

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

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