2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Introduction

CAS No. :	66-02-4	MDL No. :	MFCD00063076
Formula :	C9H9I2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYPYHUZRZVSYKL-UHFFFAOYSA-N
M.W :	432.98	Pubchem ID :	6181
Synonyms :		Chemical Name :	2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
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 :	72.96
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) :	-9.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	2.01 mg/ml ; 0.00465 mol/l
Class :	Soluble
Log S (Ali) :	-0.83
Solubility :	64.3 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.358 mg/ml ; 0.000828 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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