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

Introduction

CAS No. :	537-55-3	MDL No. :	MFCD00037190
Formula :	C11H13NO4	Boiling Point :	-
Linear Structure Formula :	CH3CONHCH(CH2C6H4OH)CO2H	InChI Key :	CAHKINHBCWCHCF-JTQLQIEISA-N
M.W :	223.23	Pubchem ID :	68310
Synonyms :	NAT;NSC 10853;Acetyl tyrosine;N-Acetyltyrosine	Chemical Name :	(S)-2-Acetamido-3-(4-hydroxyphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.43
TPSA :	86.63 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.22 mg/ml ; 0.00993 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.406 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.01 mg/ml ; 0.00902 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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