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

Introduction

CAS No. :	1171891-35-2	MDL No. :	MFCD11878279
Formula :	C11H16BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFHUGWJAGOEACU-UHFFFAOYSA-N
M.W :	221.06	Pubchem ID :	59535215
Synonyms :

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 :	1.0
Molar Refractivity :	62.74
TPSA :	51.58 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 :	Yes
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.977 mg/ml ; 0.00442 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.49 mg/ml ; 0.00676 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.194 mg/ml ; 0.000879 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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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