4-(4-(Trifluoromethyl)phenyl)pyridine

Introduction

CAS No. :	220000-88-4	MDL No. :	MFCD08235161
Formula :	C12H8F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKLRYMRLOBCRPN-UHFFFAOYSA-N
M.W :	223.19	Pubchem ID :	613965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.68
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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	4.92
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0328 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0843 mg/ml ; 0.000378 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.00082 mg/ml ; 0.00000367 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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