2-(2,5-Dihydrofuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	212127-80-5	MDL No. :	MFCD16996209
Formula :	C10H17BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCRCZWHPQMJOSH-UHFFFAOYSA-N
M.W :	196.05	Pubchem ID :	10867233
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.62
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.85 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	19.0 mg/ml ; 0.0967 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.62 mg/ml ; 0.00824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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