1,3-Difluoro-2-nitrobenzene

Introduction

CAS No. :	19064-24-5	MDL No. :	MFCD00192035
Formula :	C6H3F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSNCMIDZGFCTST-UHFFFAOYSA-N
M.W :	159.09	Pubchem ID :	87922
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.644 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.462 mg/ml ; 0.0029 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 :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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