66472-86-4 (3-Aminophenyl)boronic acid sulfate (2:1)

Introduction

CAS No. :	66472-86-4	MDL No. :	MFCD00013111
Formula :	C12H18B2N2O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKTAURVTSWDIQR-UHFFFAOYSA-N
M.W :	371.97	Pubchem ID :	16211139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	8.0
Molar Refractivity :	95.57
TPSA :	215.94 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.09
Log Po/w (WLOGP) :	-1.66
Log Po/w (MLOGP) :	-2.22
Log Po/w (SILICOS-IT) :	-1.44
Consensus Log Po/w :	-1.28

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	7.72 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-2.95
Solubility :	0.413 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	46.9 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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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