2,6-Difluoropyridin-3-amine

Introduction

CAS No. :	108118-69-0	MDL No. :	MFCD13185331
Formula :	C5H4F2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TVWPHKCZBQOPBF-UHFFFAOYSA-N
M.W :	130.10	Pubchem ID :	45080006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.56
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.09 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	4.64 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	0.846 mg/ml ; 0.0065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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