N-(4-Acetyl-5-hydroxy-2-nitrophenyl)acetamide

Introduction

CAS No. :	6607-96-1	MDL No. :	MFCD18433527
Formula :	C10H10N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LWTSKMDGAXLZJJ-UHFFFAOYSA-N
M.W :	238.20	Pubchem ID :	19045257
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 :	61.79
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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.61 mg/ml ; 0.00675 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.114 mg/ml ; 0.00048 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 :	2.29

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

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