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

Introduction

CAS No. :	141091-37-4	MDL No. :	MFCD05663845
Formula :	C12H21BO2	Boiling Point :	-
Linear Structure Formula :	C6H9B(OC(CH3)2)2	InChI Key :	QNZFUMVTUFOLRT-UHFFFAOYSA-N
M.W :	208.10	Pubchem ID :	10932675
Synonyms :		Chemical Name :	2-(Cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.15
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.231 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.185 mg/ml ; 0.000887 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.26 mg/ml ; 0.00125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

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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