3-(Difluoromethyl)pyridin-2-amine

Introduction

CAS No. :	878804-93-4	MDL No. :	MFCD19213737
Formula :	C6H6F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANDIJFDISUBYSA-UHFFFAOYSA-N
M.W :	144.12	Pubchem ID :	55283783
Synonyms :		Chemical Name :	3-(Difluoromethyl)pyridin-2-amine

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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.2 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.25 mg/ml ; 0.0295 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 :	1.62

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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