3-(Trifluoromethyl)pyridine

Introduction

CAS No. :	3796-23-4	MDL No. :	MFCD00100032
Formula :	C6H4F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTZSFNHHVULOGJ-UHFFFAOYSA-N
M.W :	147.10	Pubchem ID :	77417
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.24
TPSA :	12.89 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.874 mg/ml ; 0.00594 mol/l
Class :	Soluble
Log S (Ali) :	-1.63
Solubility :	3.47 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.189 mg/ml ; 0.00129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P233-P240-P301+P310-P303+P361+P353-P305+P351+P338	UN#:	1992
Hazard Statements:	H226-H300-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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