5-(Trifluoromethoxy)picolinonitrile

Introduction

CAS No. :	1206978-22-4	MDL No. :	MFCD17169840
Formula :	C7H3F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTRQAIRWABWMJN-UHFFFAOYSA-N
M.W :	188.11	Pubchem ID :	68111587
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.64
TPSA :	45.91 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.552 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.389 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.342 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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