1-(6-Fluoropyridin-2-yl)ethan-1-amine

Introduction

CAS No. :	1270357-74-8	MDL No. :	MFCD18654468
Formula :	C7H9FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMWKMDAXGWSOFO-UHFFFAOYSA-N
M.W :	140.16	Pubchem ID :	55292925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.68
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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	4.95 mg/ml ; 0.0353 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	15.0 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.622 mg/ml ; 0.00444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	3259
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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