3,5-Difluoro-2-nitropyridine

Introduction

CAS No. :	1073634-13-5	MDL No. :	MFCD18802625
Formula :	C5H2F2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZNMBOZBJKBSSFZ-UHFFFAOYSA-N
M.W :	160.08	Pubchem ID :	15121315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.98
TPSA :	58.71 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.84 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.43 mg/ml ; 0.00891 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	1.78 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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