Methyl 3-methoxyacrylate

Introduction

CAS No. :	34846-90-7	MDL No. :	MFCD00128206
Formula :	C5H8O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AUTCCPQKLPMHDN-ONEGZZNKSA-N
M.W :	116.12	Pubchem ID :	5323651
Synonyms :		Chemical Name :	Methyl 3-methoxyacrylate

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 :	0.0
Molar Refractivity :	28.05
TPSA :	35.53 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	31.3 mg/ml ; 0.269 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	26.6 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	88.1 mg/ml ; 0.759 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:
Hazard Statements:	H315-H319-H227	Packing Group:
GHS Pictogram:

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