3-Fluoro-5-(trifluoromethyl)pyridin-2-amine

Introduction

CAS No. :	852062-17-0	MDL No. :	MFCD10699117
Formula :	C6H4F4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HAVVQRHBCUBQGG-UHFFFAOYSA-N
M.W :	180.10	Pubchem ID :	25067349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.6
TPSA :	38.91 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.14 mg/ml ; 0.00632 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	2.19 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.266 mg/ml ; 0.00148 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P271-P261-P264-P270-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P361+P364-P405-P403+P233-P501	UN#:	2811
Hazard Statements:	H315-H319-H335-H301+H311	Packing Group:	Ⅲ
GHS Pictogram:

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