N-(2-(Diethylamino)ethyl)-5-fluoropicolinamide

Introduction

CAS No. :	1420844-62-7	MDL No. :	N/A
Formula :	C12H18FN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWRNBUQZDSVURX-UHFFFAOYSA-N
M.W :	239.29	Pubchem ID :	71562765
Synonyms :		Chemical Name :	N-(2-(Diethylamino)ethyl)-5-fluoropicolinamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.12
TPSA :	45.23 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.62 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	3.15 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0218 mg/ml ; 0.000091 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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