444120-95-0|2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Introduction

CAS No. :	444120-95-0	MDL No. :	MFCD03412792
Formula :	C11H15BFNO2	Boiling Point :	-
Linear Structure Formula :	(CH3)4C2O2B(C5H3FN)	InChI Key :	ZKSRQMCKFLGPQU-UHFFFAOYSA-N
M.W :	223.05	Pubchem ID :	12177222
Synonyms :		Chemical Name :	2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.67
TPSA :	31.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.305 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.607 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0274 mg/ml ; 0.000123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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