2-Ethyl-2-((methacryloyloxy)methyl)propane-1,3-diyl bis(2-methylacrylate)

Introduction

CAS No. :	3290-92-4	MDL No. :	MFCD00008588
Formula :	C18H26O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKKRPWIIYQTPQF-UHFFFAOYSA-N
M.W :	338.40	Pubchem ID :	18689
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.81
TPSA :	78.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0483 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (Ali) :	-5.76
Solubility :	0.000583 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.114 mg/ml ; 0.000337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P273-P264-P280-P337+P313-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319-H413	Packing Group:	N/A
GHS Pictogram:

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