5-Amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

Introduction

CAS No. :	76801-93-9	MDL No. :	MFCD08063355
Formula :	C14H18I3N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KAEGSAWWVYMWIQ-UHFFFAOYSA-N
M.W :	705.02	Pubchem ID :	10395011
Synonyms :	Iomeprol intermediate-1	Chemical Name :	5-Amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	7.0
Molar Refractivity :	118.87
TPSA :	165.14 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-12.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	-2.1
Log Po/w (WLOGP) :	-0.74
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	2.81 mg/ml ; 0.00399 mol/l
Class :	Soluble
Log S (Ali) :	-0.84
Solubility :	102.0 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0984 mg/ml ; 0.00014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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