1-Fluoro-4-nitrobenzene

Introduction

CAS No. :	350-46-9	MDL No. :	MFCD00007282
Formula :	C6H4FNO2	Boiling Point :	-
Linear Structure Formula :	C6H4F(NO2)	InChI Key :	WFQDTOYDVUWQMS-UHFFFAOYSA-N
M.W :	141.10	Pubchem ID :	9590
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.837 mg/ml ; 0.00593 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.586 mg/ml ; 0.00416 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.437 mg/ml ; 0.0031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P260-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P312-P304+P340+P311-P314-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2811
Hazard Statements:	H227-H302+H312-H331-H373-H402	Packing Group:	Ⅲ
GHS Pictogram:

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