1-Fluoro-3-(2-methoxyethoxy)-2-nitrobenzene

Introduction

CAS No. :	131055-85-1	MDL No. :	MFCD13689264
Formula :	C9H10FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWHNFGFHPPSJAP-UHFFFAOYSA-N
M.W :	215.18	Pubchem ID :	53255561
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.41
TPSA :	64.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	1.54

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 :	1.38 mg/ml ; 0.00642 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.5 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.39 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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