2-((Acryloyloxy)methyl)-2-(hydroxymethyl)propane-1,3-diyl diacrylate

Introduction

CAS No. :	3524-68-3	MDL No. :	MFCD00009607
Formula :	C14H18O7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HVVWZTWDBSEWIH-UHFFFAOYSA-N
M.W :	298.29	Pubchem ID :	19042
Synonyms :		Chemical Name :	2-((Acryloyloxy)methyl)-2-(hydroxymethyl)propane-1,3-diyl diacrylate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.36
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.75
TPSA :	99.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	8.92 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (Ali) :	-2.77
Solubility :	0.501 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	12.8 mg/ml ; 0.0428 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P261-P264-P272-P273-P280-P302+P352-P305+P351+P338-P308+P313-P333+P313-P337+P313-P391-P405-P501	UN#:	3082
Hazard Statements:	H315-H317-H319-H350-H410	Packing Group:	Ⅲ
GHS Pictogram:

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