3-Acetamido-2,4,6-triiodobenzoic acid

Introduction

CAS No. :	85-36-9	MDL No. :	MFCD00016495
Formula :	C9H6I3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNOGSFBXBWBTIG-UHFFFAOYSA-N
M.W :	556.86	Pubchem ID :	6806
Synonyms :		Chemical Name :	3-Acetamido-2,4,6-triiodobenzoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.86
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.0056 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.62
Solubility :	0.133 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00963 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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