2-Hydroxyethyl methacrylate

Introduction

CAS No. :	868-77-9	MDL No. :	MFCD00002863
Formula :	C6H10O3	Boiling Point :	-
Linear Structure Formula :	H2CC(CH3)CO2CH2CH2OH	InChI Key :	WOBHKFSMXKNTIM-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	13360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.93
TPSA :	46.53 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	27.3 mg/ml ; 0.209 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	12.5 mg/ml ; 0.0964 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	32.7 mg/ml ; 0.251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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