3-Acetamido-4-methyl-2-nitrobenzoic acid

Introduction

CAS No. :	7356-52-7	MDL No. :	MFCD00755098
Formula :	C10H10N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXVWKWQKCFPEDJ-UHFFFAOYSA-N
M.W :	238.20	Pubchem ID :	243433
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.5
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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.58 mg/ml ; 0.00665 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.112 mg/ml ; 0.000468 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.77 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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