(S)-2-Amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid

Introduction

CAS No. :	672-87-7	MDL No. :	MFCD00064201
Formula :	C10H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHTGHBARYWONDQ-JTQLQIEISA-N
M.W :	195.22	Pubchem ID :	441350
Synonyms :	α-Methyl-L-p-tyrosine;α-Methyltyrosine;L-α-MT;MK-781	Chemical Name :	(S)-2-Amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.37
TPSA :	83.55 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) :	-8.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	-1.89
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	205.0 mg/ml ; 1.05 mol/l
Class :	Highly soluble
Log S (Ali) :	0.66
Solubility :	883.0 mg/ml ; 4.52 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	4.06 mg/ml ; 0.0208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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