6-(Difluoromethyl)pyridin-2-amine

Introduction

CAS No. :	1315611-68-7	MDL No. :	MFCD25476529
Formula :	C6H6F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAVWHAMGXOMEMK-UHFFFAOYSA-N
M.W :	144.12	Pubchem ID :	84648931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.71
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) :	1.01
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.07 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	3.86 mg/ml ; 0.0268 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	0.812 mg/ml ; 0.00564 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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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