2-Chloro-5-nitro-N-(pyridin-4-yl)benzamide

Introduction

CAS No. :	313516-66-4	MDL No. :	MFCD00121849
Formula :	C12H8ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRPJSHKMZHWJBE-UHFFFAOYSA-N
M.W :	277.66	Pubchem ID :	2777391
Synonyms :		Chemical Name :	2-Chloro-5-nitro-N-(pyridin-4-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.28
TPSA :	87.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.756 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.538 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00806 mg/ml ; 0.000029 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	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