5466-84-2 5-Nitroisobenzofuran-1,3-dione

Introduction

CAS No. :	5466-84-2	MDL No. :	MFCD00005922
Formula :	C8H3NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MMVIDXVHQANYAE-UHFFFAOYSA-N
M.W :	193.11	Pubchem ID :	230976
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.01
TPSA :	89.19 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.25 mg/ml ; 0.00647 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.239 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.72 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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