2-(2,4-Difluorophenyl)-6-(1-(2,6-difluorophenyl)ureido)nicotinamide

Introduction

CAS No. :	745833-23-2	MDL No. :
Formula :	C19H12F4N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYSRKRZDBHOFAY-UHFFFAOYSA-N
M.W :	404.32	Pubchem ID :	10341154
Synonyms :		Chemical Name :	2-(2,4-Difluorophenyl)-6-(1-(2,6-difluorophenyl)ureido)nicotinamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.34
TPSA :	102.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	5.3
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0375 mg/ml ; 0.0000929 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0221 mg/ml ; 0.0000546 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.000099 mg/ml ; 0.000000245 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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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