Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enecarboxylate

Introduction

CAS No. :	1049004-32-1	MDL No. :	MFCD11520546
Formula :	C15H25BO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZREZDODZGZVRBD-UHFFFAOYSA-N
M.W :	280.17	Pubchem ID :	59278796
Synonyms :		Chemical Name :	Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enecarboxylate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.86
TPSA :	44.76 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.363 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.23 mg/ml ; 0.000821 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.201 mg/ml ; 0.000716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.29

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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