Phenazopyridine hydrochloride

Introduction

CAS No. :	136-40-3	MDL No. :	MFCD00035347
Formula :	C11H12ClN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQBPIHBUCMDKFG-UHFFFAOYSA-N
M.W :	249.70	Pubchem ID :	8691
Synonyms :	Phenazopyridine HCl;Phenazopyridine (hydrochloride)

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.63
TPSA :	89.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0793 mg/ml ; 0.000317 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0135 mg/ml ; 0.0000541 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0295 mg/ml ; 0.000118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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