1-(3,4-Dimethoxy-2-nitrophenyl)ethanone

Introduction

CAS No. :	857565-71-0	MDL No. :	MFCD21090421
Formula :	C10H11NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLMBURGYPGSXJL-UHFFFAOYSA-N
M.W :	225.20	Pubchem ID :	46941389
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.44
TPSA :	81.35 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.46 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.352 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.945 mg/ml ; 0.0042 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:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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