5-Fluoro-3-nitropicolinonitrile

Introduction

CAS No. :	1033202-51-5	MDL No. :	MFCD11040666
Formula :	C6H2FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRYPOWLVSCEADY-UHFFFAOYSA-N
M.W :	167.10	Pubchem ID :	55265482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	37.73
TPSA :	82.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	-0.87
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.31 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.2 mg/ml ; 0.00716 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.88 mg/ml ; 0.0172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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