1235865-75-4|Methyl 2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-fluorobenzoate

Introduction

CAS No. :	1235865-75-4	MDL No. :	MFCD28129691
Formula :	C15H11FN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WOXIJNIAUMZYEL-UHFFFAOYSA-N
M.W :	286.26	Pubchem ID :	66713127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.85
TPSA :	64.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.066 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0459 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.000866 mg/ml ; 0.00000303 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

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

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