2,6-Bis(trifluoromethyl)benzonitrile

Introduction

CAS No. :	25753-25-7	MDL No. :	MFCD00061226
Formula :	C9H3F6N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANWBHDYEEOSTSE-UHFFFAOYSA-N
M.W :	239.12	Pubchem ID :	2736119
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.16
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	5.9
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0578 mg/ml ; 0.000242 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0616 mg/ml ; 0.000257 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0131 mg/ml ; 0.0000546 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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