2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate

Introduction

CAS No. :	55981-09-4	MDL No. :	MFCD00416599
Formula :	C12H9N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQNQNVDNTFHQSW-UHFFFAOYSA-N
M.W :	307.28	Pubchem ID :	41684
Synonyms :	NTZ;NSC 697855;Nitazoxanide, Alinia, Colufase, Daxon, Nitazoxamide	Chemical Name :	2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.65
TPSA :	142.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	1.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.292 mg/ml ; 0.000951 mol/l
Class :	Soluble
Log S (Ali) :	-4.66
Solubility :	0.00676 mg/ml ; 0.000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.171 mg/ml ; 0.000557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

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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