Oxiran-2-ylmethyl methacrylate

Introduction

CAS No. :	106-91-2	MDL No. :	MFCD00005137
Formula :	C7H10O3	Boiling Point :	-
Linear Structure Formula :	CH2C(CH3)COOCH2CHCH2O	InChI Key :	VOZRXNHHFUQHIL-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	7837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.55
TPSA :	38.83 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	16.2 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	9.71 mg/ml ; 0.0683 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	20.4 mg/ml ; 0.144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P201-P202-P210-P260-P264-P270-P271-P272-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P308+P313-P333+P313-P361+P364-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2922
Hazard Statements:	H227-H302-H311-H314-H317-H335-H341-H350-H360-H372-H401	Packing Group:	Ⅱ
GHS Pictogram:

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