Sodium (E)-5-((4-((2-carboxylatoethyl)carbamoyl)phenyl)diazenyl)-2-hydroxybenzoate dihydrate

Introduction

CAS No. :	150399-21-6	MDL No. :	MFCD01631117
Formula :	C17H17N3Na2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDCNKOBSQURQOZ-UHFFFAOYSA-L
M.W :	437.31	Pubchem ID :	135414247
Synonyms :	Balsalazide disodium dihydrate;Balsalazide disodium	Chemical Name :	Sodium (E)-5-((4-((2-carboxylatoethyl)carbamoyl)phenyl)diazenyl)-2-hydroxybenzoate dihydrate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	92.64
TPSA :	172.77 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) :	-8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-26.39
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	-4.7

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.342 mg/ml ; 0.000782 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.0146 mg/ml ; 0.0000334 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0492 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

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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