2,6-Bis(trifluoromethyl)pyridine

Introduction

CAS No. :	455-00-5	MDL No. :	MFCD00236675
Formula :	C7H3F6N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPDVFTXBESQIPJ-UHFFFAOYSA-N
M.W :	215.10	Pubchem ID :	589864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.24
TPSA :	12.89 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	5.42
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.19 mg/ml ; 0.000884 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.524 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0337 mg/ml ; 0.000157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P210-P261-P301+P310-P305+P351+P338	UN#:	2926
Hazard Statements:	H228-H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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