4-Allyl-2-methoxyphenyl acetate

Introduction

CAS No. :	93-28-7	MDL No. :	MFCD00026191
Formula :	C12H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCCDQYPEOIRVGX-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	7136
Synonyms :	Acetyleugenol;Eugenyl acetate;NSC 1242	Chemical Name :	4-Allyl-2-methoxyphenyl acetate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.54
TPSA :	35.53 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.604 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.427 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0718 mg/ml ; 0.000348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P501	UN#:	N/A
Hazard Statements:	H302-H315	Packing Group:	N/A
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