2-(Benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide

Introduction

CAS No. :	1285515-21-0	MDL No. :	MFCD22665702
Formula :	C24H18FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCIGMFCFPXZRMQ-UHFFFAOYSA-N
M.W :	399.42	Pubchem ID :	68107965
Synonyms :		Chemical Name :	2-(Benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.62
TPSA :	64.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	5.19
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00352 mg/ml ; 0.00000882 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00256 mg/ml ; 0.0000064 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.55
Solubility :	0.000000112 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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