Pyridine 2,2,2-trifluoroacetate

Introduction

CAS No. :	464-05-1	MDL No. :	MFCD00013072
Formula :	C7H6F3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NRTYMEPCRDJMPZ-UHFFFAOYSA-N
M.W :	193.12	Pubchem ID :	309472
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 :	1.0
Molar Refractivity :	37.93
TPSA :	50.19 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.978 mg/ml ; 0.00506 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.15 mg/ml ; 0.00597 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.42 mg/ml ; 0.0125 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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