2-cyclobutyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	1360914-08-4	MDL No. :	MFCD22392290
Formula :	C10H19BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJHFLFQCUUOKEK-UHFFFAOYSA-N
M.W :	182.07	Pubchem ID :	71758241
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.01
TPSA :	18.46 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.58 mg/ml ; 0.00319 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.497 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.8 mg/ml ; 0.0044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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