(S)-N1,N3-Bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanamido)-2,4,6-triiodoisophthalamide

Introduction

CAS No. :	60166-93-0	MDL No. :	MFCD00867931
Formula :	C17H22I3N3O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQZXYNRDCRIARQ-LURJTMIESA-N
M.W :	777.09	Pubchem ID :	65492
Synonyms :	B-15000;SQ-13396;Niopam;Isovue;Gastromiro	Chemical Name :	(S)-N1,N3-Bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanamido)-2,4,6-triiodoisophthalamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	8.0
Molar Refractivity :	134.74
TPSA :	188.45 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) :	-12.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	-2.42
Log Po/w (WLOGP) :	-1.21
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	2.96 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (Ali) :	-1.0
Solubility :	78.2 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0844 mg/ml ; 0.000109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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