Sodium 3,5-diacetamido-2,4,6-triiodobenzoate

Introduction

CAS No. :	737-31-5	MDL No. :	MFCD00051544
Formula :	C11H8I3N2NaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEYOIOAKZLALAP-UHFFFAOYSA-M
M.W :	635.90	Pubchem ID :	23672589
Synonyms :	Diatrizoic acid sodium salt;Sodium amidotrizoate;Urovist Sodium;Triombrin;MD-50;Hypaque;Diatrizoate sodium	Chemical Name :	Sodium 3,5-diacetamido-2,4,6-triiodobenzoate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.24
TPSA :	98.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.35
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	-0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.0109 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.43
Solubility :	0.235 mg/ml ; 0.00037 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00534 mg/ml ; 0.00000839 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P284-P304+P340-P342+P311	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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