Allyl phenoxyacetate

Introduction

CAS No. :	7493-74-5	MDL No. :	MFCD00044632
Formula :	C11H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUFZVGQUAVDKMC-UHFFFAOYSA-N
M.W :	192.21	Pubchem ID :	24117
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.97
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.1 mg/ml ; 0.0057 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.723 mg/ml ; 0.00376 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.158 mg/ml ; 0.000822 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P312+P361+P364-P405-P501	UN#:	2810
Hazard Statements:	H302-H311	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