688-84-6 2-Ethylhexyl methacrylate

Introduction

CAS No. :	688-84-6	MDL No. :	MFCD00009494
Formula :	C12H22O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDQMWEYDKDCEHT-UHFFFAOYSA-N
M.W :	198.30	Pubchem ID :	12713
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.61
TPSA :	26.3 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) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0786 mg/ml ; 0.000397 mol/l
Class :	Soluble
Log S (Ali) :	-4.81
Solubility :	0.00304 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.11 mg/ml ; 0.000557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P272-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P333+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H315-H317-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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