N1,N3-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide

Introduction

CAS No. :	66108-95-0	MDL No. :	MFCD00077732
Formula :	C19H26I3N3O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTHXOOBQLCIOLC-UHFFFAOYSA-N
M.W :	821.14	Pubchem ID :	3730
Synonyms :		Chemical Name :	N1,N3-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	15
Num. H-bond acceptors :	9.0
Num. H-bond donors :	8.0
Molar Refractivity :	145.61
TPSA :	199.89 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) :	-13.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	-3.05
Log Po/w (WLOGP) :	-1.63
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	-0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	5.81 mg/ml ; 0.00708 mol/l
Class :	Soluble
Log S (Ali) :	-0.58
Solubility :	214.0 mg/ml ; 0.261 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.318 mg/ml ; 0.000387 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.34

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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