Ethyl 2-(hydroxymethyl)acrylate

Introduction

CAS No. :	10029-04-6	MDL No. :	MFCD01673859
Formula :	C6H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYGAXBISYRORDR-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	24827
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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	40.3 mg/ml ; 0.31 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	23.9 mg/ml ; 0.184 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 :	1.7

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P361+P364-P405-P501	UN#:	2810
Hazard Statements:	H302-H311-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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