(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoic acid

Introduction

CAS No. :	82717-96-2	MDL No. :	MFCD00209976
Formula :	C15H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEIWXEQZZZHLDM-AAEUAGOBSA-N
M.W :	279.33	Pubchem ID :	5702571
Synonyms :	(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoic acid	Chemical Name :	(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.72
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	14.2 mg/ml ; 0.0508 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	14.2 mg/ml ; 0.0507 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.071 mg/ml ; 0.000254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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