2-(4-(Benzyloxy)phenyl)acetic acid

Introduction

CAS No. :	6547-53-1	MDL No. :	MFCD00017540
Formula :	C15H14O3	Boiling Point :	-
Linear Structure Formula :	C6H5CH2CO2OCH2C6H5	InChI Key :	XJHGAJLIKDAOPE-UHFFFAOYSA-N
M.W :	242.27	Pubchem ID :	81033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.97
TPSA :	46.53 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.146 mg/ml ; 0.000604 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.108 mg/ml ; 0.000446 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00347 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	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