2-Hydroxy-N-(5-nitrothiazol-2-yl)benzamide

Introduction

CAS No. :	173903-47-4	MDL No. :	MFCD07484970
Formula :	C10H7N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDTZUTSGGSRHQF-UHFFFAOYSA-N
M.W :	265.25	Pubchem ID :	394397
Synonyms :	TIZ;NSC 697856;Desacetyl-nitazoxanide	Chemical Name :	2-Hydroxy-N-(5-nitrothiazol-2-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.17
TPSA :	136.28 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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0584 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (Ali) :	-5.68
Solubility :	0.000552 mg/ml ; 0.00000208 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.638 mg/ml ; 0.0024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

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

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