3-(p-Toluenesulfonylamino)benzeneboronic acid pinacol ester

Introduction

CAS No. :	796061-08-0	MDL No. :	MFCD05663863
Formula :	C19H24BNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGAZOXRZFCGICF-UHFFFAOYSA-N
M.W :	373.27	Pubchem ID :	16217721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.0
TPSA :	73.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.00883 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.0035 mg/ml ; 0.00000938 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.82
Solubility :	0.0000564 mg/ml ; 0.000000151 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:
Hazard Statements:	H302-H413	Packing Group:
GHS Pictogram:

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