3-Ethoxyacrylic acid

Introduction

CAS No. :	6192-01-4	MDL No. :	MFCD01566841
Formula :	C5H8O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYMAGJYJMLUEQE-ONEGZZNKSA-N
M.W :	116.12	Pubchem ID :	5709609
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.53
TPSA :	46.53 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	29.5 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	14.2 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.18
Solubility :	175.0 mg/ml ; 1.51 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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