1-Fluoro-3-nitrobenzene

Introduction

CAS No. :	402-67-5	MDL No. :	MFCD00007196
Formula :	C6H4FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WMASLRCNNKMRFP-UHFFFAOYSA-N
M.W :	141.10	Pubchem ID :	9823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.22
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	1.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.724 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.462 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.31 mg/ml ; 0.00931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P261-P280-P301+P310-P311	UN#:	2810
Hazard Statements:	H227-H301+H311+H331-H373	Packing Group:	Ⅲ
GHS Pictogram:

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