(S)-2-Amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid

Introduction

CAS No. :	38739-13-8	MDL No. :	MFCD09836116
Formula :	C9H10BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGWOSUKIFQMEIF-ZETCQYMHSA-N
M.W :	260.08	Pubchem ID :	14187216
Synonyms :	3-​Bromo-​L-​tyrosine	Chemical Name :	(S)-2-Amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	14
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 :	55.22
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) :	-9.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-1.69
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	80.9 mg/ml ; 0.311 mol/l
Class :	Very soluble
Log S (Ali) :	0.45
Solubility :	730.0 mg/ml ; 2.81 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.86 mg/ml ; 0.00714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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