Ethyl 3-Ethoxy-2-Propenoate

Introduction

CAS No. :	1001-26-9	MDL No. :	MFCD00009863
Formula :	C7H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ITQFPVUDTFABDH-AATRIKPKSA-N
M.W :	144.17	Pubchem ID :	5366269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.66
TPSA :	35.53 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	12.2 mg/ml ; 0.0848 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	5.78 mg/ml ; 0.0401 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	15.8 mg/ml ; 0.11 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	3334
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine