(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide

Introduction

CAS No. :	133865-89-1	MDL No. :	MFCD00897036
Formula :	C17H19FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEMGRZFTLSKBAP-LBPRGKRZSA-N
M.W :	302.34	Pubchem ID :	131682
Synonyms :	FCE 26743;EMD 1195686;PNU-15774E	Chemical Name :	(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.48
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.274 mg/ml ; 0.000907 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.197 mg/ml ; 0.000652 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000469 mg/ml ; 0.00000155 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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