1-(4-Hydroxy-5-methoxy-2-nitrophenyl)ethanone

Introduction

CAS No. :	418759-58-7	MDL No. :	MFCD27996347
Formula :	C9H9NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZOJFKIFPFUTFG-UHFFFAOYSA-N
M.W :	211.17	Pubchem ID :	58840402
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.97
TPSA :	92.35 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.61 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-2.58
Solubility :	0.555 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	4.47 mg/ml ; 0.0212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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