(S)-3-Amino-4-(((S)-1-carboxy-2-phenylethyl)amino)-4-oxobutanoic acid

Introduction

CAS No. :	13433-09-5	MDL No. :	MFCD00063155
Formula :	C13H16N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZQCXOFQZKCETR-UWVGGRQHSA-N
M.W :	280.28	Pubchem ID :	93078
Synonyms :	α-Aspartylphenylalanine;Asp-Phe;L-Aspartyl-L-phenylalanine	Chemical Name :	(S)-3-Amino-4-(((S)-1-carboxy-2-phenylethyl)amino)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	69.5
TPSA :	129.72 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) :	-10.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.29
Log Po/w (XLOGP3) :	-3.34
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	-0.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.83
Solubility :	1910.0 mg/ml ; 6.8 mol/l
Class :	Highly soluble
Log S (Ali) :	1.19
Solubility :	4350.0 mg/ml ; 15.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	5.72 mg/ml ; 0.0204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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