142946-80-3 5,5'-Bis(trifluoromethyl)-2,2'-bipyridine

Introduction

CAS No. :	142946-80-3	MDL No. :	MFCD24449717
Formula :	C12H6F6N2	Boiling Point :	No data available
Linear Structure Formula :	CF3C5H3NNC5H3CF3	InChI Key :	ZHMXQYAUGQASQM-UHFFFAOYSA-N
M.W :	292.18	Pubchem ID :	589903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.47
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	6.49
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0332 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.1 mg/ml ; 0.000343 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.93
Solubility :	0.000339 mg/ml ; 0.00000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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