4,6-Difluoropyridin-3-amine

Introduction

CAS No. :	1643855-24-6	MDL No. :	MFCD27922858
Formula :	C5H4F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTWWHMIMPCEHQL-UHFFFAOYSA-N
M.W :	130.10	Pubchem ID :	69689632
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	3.37 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	10.2 mg/ml ; 0.0785 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 :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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