5580-79-0|1,2,3,4-Tetrafluoro-5-nitrobenzene

Introduction

CAS No. :	5580-79-0	MDL No. :	MFCD00014686
Formula :	C6HF4NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MKMDVNZEIQDZEP-UHFFFAOYSA-N
M.W :	195.07	Pubchem ID :	79691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.1
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) :	1.24
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.408 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.351 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.246 mg/ml ; 0.00126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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