5-Fluoro-2-methoxy-3-nitropyridine

Introduction

CAS No. :	1211534-27-8	MDL No. :	MFCD18260977
Formula :	C6H5FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUTWTMWCSZVKJT-UHFFFAOYSA-N
M.W :	172.11	Pubchem ID :	70699502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.51
TPSA :	67.94 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.54 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.34 mg/ml ; 0.00778 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.68 mg/ml ; 0.0156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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