N-(3-Fluoro-4-((3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3

Introduction

CAS No. :	1221713-92-3	MDL No. :	MFCD29905447
Formula :	C31H23F2N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGAZVGZUBCFHRJ-UHFFFAOYSA-N
M.W :	551.54	Pubchem ID :	46194178
Synonyms :		Chemical Name :	N-(3-Fluoro-4-((3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.06
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	151.99
TPSA :	93.94 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.21
Log Po/w (XLOGP3) :	5.78
Log Po/w (WLOGP) :	7.0
Log Po/w (MLOGP) :	4.64
Log Po/w (SILICOS-IT) :	5.67
Consensus Log Po/w :	5.46

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.02
Solubility :	0.0000531 mg/ml ; 0.0000000963 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.52
Solubility :	0.0000166 mg/ml ; 0.0000000301 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.91
Solubility :	0.0000000068 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.8

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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