5-Ethyl-2-(trifluoromethyl)pyridine

Introduction

CAS No. :	1030632-94-0	MDL No. :	MFCD19689817
Formula :	C8H8F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMZCIFQBUAWRNQ-UHFFFAOYSA-N
M.W :	175.15	Pubchem ID :	21653720
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.01
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.289 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.568 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0349 mg/ml ; 0.0002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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