6-(Trifluoromethoxy)pyridin-3-amine

Introduction

CAS No. :	135900-33-3	MDL No. :	MFCD07374879
Formula :	C6H5F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYBWXJYCVPLEPI-UHFFFAOYSA-N
M.W :	178.11	Pubchem ID :	45790047
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.32
TPSA :	48.14 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.01 mg/ml ; 0.00566 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.861 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.911 mg/ml ; 0.00512 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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

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