1-Fluoro-2-nitrobenzene

Introduction

CAS No. :	1493-27-2	MDL No. :	MFCD00007048
Formula :	C6H4FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWKNBLFSJAVFAB-UHFFFAOYSA-N
M.W :	141.10	Pubchem ID :	73895
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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	0.982 mg/ml ; 0.00696 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	0.763 mg/ml ; 0.00541 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 :	1.57

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P314-P391-P405-P501	UN#:	2810
Hazard Statements:	H302+H332-H311-H372-H411	Packing Group:	Ⅲ
GHS Pictogram:

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