3-Fluoro-5-(trifluoromethyl)picolinonitrile

Introduction

CAS No. :	80194-71-4	MDL No. :	MFCD11848039
Formula :	C7H2F4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	APIYAXCKQVOAAR-UHFFFAOYSA-N
M.W :	190.10	Pubchem ID :	12810471
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.91
TPSA :	36.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.622 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	0.991 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.1 mg/ml ; 0.000526 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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