2-Hydroxyethyl acrylate

Introduction

CAS No. :	818-61-1	MDL No. :	MFCD00002865
Formula :	C5H8O3	Boiling Point :	-
Linear Structure Formula :	CH2CHC(O)O(CH2)2OH	InChI Key :	OMIGHNLMNHATMP-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	13165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.12
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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	79.7 mg/ml ; 0.686 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	56.8 mg/ml ; 0.489 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	73.9 mg/ml ; 0.637 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P280-P301+P312+P330-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	2922
Hazard Statements:	H302-H311-H314-H317-H410	Packing Group:	Ⅱ
GHS Pictogram:

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