6-Fluoro-5-methylnicotinonitrile

Introduction

CAS No. :	261625-67-6	MDL No. :	MFCD03095095
Formula :	C7H5FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODAVABJWORVQDH-UHFFFAOYSA-N
M.W :	136.13	Pubchem ID :	23288269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.88
TPSA :	36.68 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.39 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	2.46 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.244 mg/ml ; 0.00179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338-P311	UN#:	3439
Hazard Statements:	H301-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine