3,5-Diacetamido-2,4,6-triiodobenzoic acid

Introduction

CAS No. :	117-96-4	MDL No. :	MFCD00069960
Formula :	C11H9I3N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVPYQUNUQOZFHG-UHFFFAOYSA-N
M.W :	613.91	Pubchem ID :	2140
Synonyms :	Diatrizoate;Amidotrizoic acid	Chemical Name :	3,5-Diacetamido-2,4,6-triiodobenzoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	100.18
TPSA :	95.5 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) :	-8.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.51

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.014 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.37
Solubility :	0.26 mg/ml ; 0.000424 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00515 mg/ml ; 0.00000839 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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