3-(Methylsulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Introduction

CAS No. :	1206641-26-0	MDL No. :	MFCD12198145
Formula :	C12H18BNO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BFWBUXKEBXAKDE-UHFFFAOYSA-N
M.W :	283.15	Pubchem ID :	53398530
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.81
TPSA :	73.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	1.19 mg/ml ; 0.00419 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.69 mg/ml ; 0.00598 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.033 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.28

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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