(S)-2-Amino-3-(4-hydroxy-3-iodophenyl)propanoic acid

Introduction

CAS No. :	70-78-0	MDL No. :
Formula :	C9H10INO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQTZMGFTRHFAAM-ZETCQYMHSA-N
M.W :	307.09	Pubchem ID :	439744
Synonyms :	3-Iodotyrosine;3-Iodo-L-tyrosine;NSC 210787;Monoiodotyrosine;3-iodo-4-Hydroxyphenylalanine	Chemical Name :	(S)-2-Amino-3-(4-hydroxy-3-iodophenyl)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 :	60.24
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) :	-8.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	-1.11
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	21.1 mg/ml ; 0.0686 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	215.0 mg/ml ; 0.702 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.82 mg/ml ; 0.00594 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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