Ethane-1,2-diyl bis(2-methylacrylate)

Introduction

CAS No. :	97-90-5	MDL No. :	MFCD00008590
Formula :	C10H14O4	Boiling Point :	-
Linear Structure Formula :	CH2C(CH3)COOCH2CH2OOCC(CH3)CH2	InChI Key :	STVZJERGLQHEKB-UHFFFAOYSA-N
M.W :	198.22	Pubchem ID :	7355
Synonyms :		Chemical Name :	Ethane-1,2-diyl bis(2-methylacrylate)

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.81
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.07 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-2.92
Solubility :	0.239 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	3.61 mg/ml ; 0.0182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P271-P272-P280-P302+P352+P333+P313+P363-P304+P340+P312-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H317-H335	Packing Group:	N/A
GHS Pictogram:

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