2,4-Difluoro-1-nitrobenzene

Introduction

CAS No. :	446-35-5	MDL No. :	MFCD00007050
Formula :	C6H3F2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RJXOVESYJFXCGI-UHFFFAOYSA-N
M.W :	159.09	Pubchem ID :	67967
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.18
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.734 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.573 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.753 mg/ml ; 0.00473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2810
Hazard Statements:	H227-H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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