N1,N3-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N1-methylisophthalamide

Introduction

CAS No. :	73334-07-3	MDL No. :	MFCD00867924
Formula :	C18H24I3N3O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGAIEPBNLOQYER-UHFFFAOYSA-N
M.W :	791.11	Pubchem ID :	3736
Synonyms :	Ultravist	Chemical Name :	N1,N3-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N1-methylisophthalamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	14
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	139.57
TPSA :	168.66 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-12.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	-2.05
Log Po/w (WLOGP) :	-0.6
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	1.7 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-0.97
Solubility :	85.6 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.041 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.02

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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