N-(4-Methoxy-2-methyl-5-nitrophenyl)acetamide

Introduction

CAS No. :	196194-97-5	MDL No. :	MFCD00835347
Formula :	C10H12N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QYVWZBZKJRZMME-UHFFFAOYSA-N
M.W :	224.21	Pubchem ID :	21260362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.03
TPSA :	84.15 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.06 mg/ml ; 0.00917 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.531 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.46 mg/ml ; 0.00205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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