4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

Introduction

CAS No. :	214360-51-7	MDL No. :	MFCD06657806
Formula :	C12H18BNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDDLLUBKOZYOMY-UHFFFAOYSA-N
M.W :	283.15	Pubchem ID :	16414190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.91
TPSA :	87.0 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.674 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.354 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0782 mg/ml ; 0.000276 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

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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