(2-(Piperidin-1-ylsulfonyl)phenyl)boronic acid

Introduction

CAS No. :	957034-87-6	MDL No. :	MFCD09475844
Formula :	C11H16BNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTSWGJSCDHDBRA-UHFFFAOYSA-N
M.W :	269.13	Pubchem ID :	44118555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.29
TPSA :	86.22 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 :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.27 mg/ml ; 0.00844 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.65 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	3.1 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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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