4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid

Introduction

CAS No. :	201530-41-8	MDL No. :	MFCD09951804
Formula :	C21H15N3O4	Boiling Point :	-
Linear Structure Formula :	C2N3(C6H4OH)2(C6H4COOH)	InChI Key :	BOFQWVMAQOTZIW-UHFFFAOYSA-N
M.W :	373.36	Pubchem ID :	214348
Synonyms :	ICL 670;ICL670A;Desifer.;Defrijet;Desirox;Deferasirox. Brand name: Exjade;CGP-72670	Chemical Name :	4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	103.24
TPSA :	108.47 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	3.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00478 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000631 mg/ml ; 0.00000169 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000655 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.95

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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