2-Amino-6-(trifluoromethyl)nicotinonitrile

Introduction

CAS No. :	1026039-34-8	MDL No. :	MFCD11106702
Formula :	C7H4F3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFPSSYSUIOLNLO-UHFFFAOYSA-N
M.W :	187.12	Pubchem ID :	33728995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.36
TPSA :	62.7 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.855 mg/ml ; 0.00457 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.447 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.429 mg/ml ; 0.00229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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