(S)-2-((S)-2-Aminopropanamido)-3-(4-hydroxyphenyl)propanoic acid

Introduction

CAS No. :	3061-88-9	MDL No. :	MFCD00038164
Formula :	C12H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALZVPLKYDKJKQU-XVKPBYJWSA-N
M.W :	252.27	Pubchem ID :	92946
Synonyms :	H-Ala-Tyr-OH	Chemical Name :	(S)-2-((S)-2-Aminopropanamido)-3-(4-hydroxyphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	64.95
TPSA :	112.65 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) :	-10.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	-3.48
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	-0.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.94
Solubility :	2190.0 mg/ml ; 8.66 mol/l
Class :	Highly soluble
Log S (Ali) :	1.69
Solubility :	12500.0 mg/ml ; 49.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	4.68 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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