2-Fluoro-3-nitro-5-methylpyridine

Introduction

CAS No. :	19346-44-2	MDL No. :	MFCD09475421
Formula :	C6H5FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MASVTBZQAKGYJA-UHFFFAOYSA-N
M.W :	156.12	Pubchem ID :	12408183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.98
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.3 mg/ml ; 0.00836 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.747 mg/ml ; 0.00479 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.37 mg/ml ; 0.00875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P280-P305+P351+P338-P233	UN#:
Hazard Statements:	H302-H315-H317-H319-H319-H332-H335	Packing Group:
GHS Pictogram:

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