4-Hydroxy-N'-((5-nitrofuran-2-yl)methylene)benzohydrazide

Introduction

CAS No. :	965-52-6	MDL No. :	MFCD00079482
Formula :	C12H9N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	275.22	Pubchem ID :	-
Synonyms :		Chemical Name :	4-Hydroxy-N'-((5-nitrofuran-2-yl)methylene)benzohydrazide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.72
TPSA :	120.65 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.307 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0146 mg/ml ; 0.0000532 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.259 mg/ml ; 0.000942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine