3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid

Introduction

CAS No. :	885101-89-3	MDL No. :	MFCD09753282
Formula :	C22H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGENZVKCTGIDRZ-UHFFFAOYSA-N
M.W :	347.41	Pubchem ID :	11595431
Synonyms :		Chemical Name :	3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.1
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00405 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.65
Solubility :	0.000782 mg/ml ; 0.00000225 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.77
Solubility :	0.00000585 mg/ml ; 0.0000000168 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-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