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

Introduction

CAS No. :	1083326-26-4	MDL No. :	MFCD13190590
Formula :	C11H17BN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KQVRJGOWCXXVIR-UHFFFAOYSA-N
M.W :	284.14	Pubchem ID :	57416502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.71
TPSA :	99.89 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	-1.01
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	3.15 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	2.45 mg/ml ; 0.00863 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.185 mg/ml ; 0.000652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

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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