2-(3-Furanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	248924-59-6	MDL No. :	MFCD03453669
Formula :	C10H15BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTBLRYUFNBABGO-UHFFFAOYSA-N
M.W :	194.04	Pubchem ID :	2773996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.18
TPSA :	31.6 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.639 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.07 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.119 mg/ml ; 0.000612 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

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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