Ethyl 2-(4-cyanophenoxy)acetate

Introduction

CAS No. :	30041-95-3	MDL No. :	MFCD01672078
Formula :	C11H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZIFHLRZVOQASN-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	207426
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.36
TPSA :	59.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.63 mg/ml ; 0.00796 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.683 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.157 mg/ml ; 0.000766 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P280-P284-P301+P310-P302+P352-P304+P340-P310-P312-P320-P321-P322-P330-P361-P363-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H330	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