1046811-99-7 2-(3,4-Dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	1046811-99-7	MDL No. :	MFCD13195758
Formula :	C11H19BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQPQMEFVQNERGS-UHFFFAOYSA-N
M.W :	210.08	Pubchem ID :	53217152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.43
TPSA :	27.69 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.52 mg/ml ; 0.00722 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	2.73 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.907 mg/ml ; 0.00432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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