6-Fluoro-N-((5-fluoro-2-methoxypyridin-3-yl)methyl)-5-((5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methy

Introduction

CAS No. :	1303420-67-8	MDL No. :	MFCD32201039
Formula :	C21H19F2N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSMOZFXKTHCPTQ-UHFFFAOYSA-N
M.W :	395.41	Pubchem ID :	52936034
Synonyms :		Chemical Name :	6-Fluoro-N-((5-fluoro-2-methoxypyridin-3-yl)methyl)-5-((5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)pyridin-2-amine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	106.3
TPSA :	75.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	4.65
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	5.28
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00377 mg/ml ; 0.00000954 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00155 mg/ml ; 0.00000392 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.06
Solubility :	0.000000344 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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