2-Amino-3-(2-hydroxyphenyl)propanoic acid

Introduction

CAS No. :	2370-61-8	MDL No. :	MFCD00021725
Formula :	C9H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRFPVMFCRNYQNR-UHFFFAOYSA-N
M.W :	181.19	Pubchem ID :	91482
Synonyms :	NSC 72345;Ortho-tyrosine;DL-2-Hydroxyphenylalanine;o-Tyrosine;o-DL-Tyrosine	Chemical Name :	2-Amino-3-(2-hydroxyphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.52
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) :	-8.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	-1.76
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	-1.7
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	-0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.0
Solubility :	182.0 mg/ml ; 1.0 mol/l
Class :	Highly soluble
Log S (Ali) :	0.52
Solubility :	601.0 mg/ml ; 3.32 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	9.29 mg/ml ; 0.0513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine