2-(Acetylamino)-6-nitrobenzoic Acid

Introduction

CAS No. :	73721-78-5	MDL No. :	MFCD08276267
Formula :	C9H8N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HHNTZMHFBQIQAK-UHFFFAOYSA-N
M.W :	224.17	Pubchem ID :	153453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.54
TPSA :	112.22 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	-1.29
Consensus Log Po/w :	0.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	4.91 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (Ali) :	-2.59
Solubility :	0.573 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	6.36 mg/ml ; 0.0284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-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