6-Methoxy-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	896722-53-5	MDL No. :	MFCD06659665
Formula :	C8H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LNEHZEFKSUBWTA-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	11615191
Synonyms :		Chemical Name :	6-Methoxy-1H-pyrrolo[2,3-b]pyridine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.59
TPSA :	37.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.711 mg/ml ; 0.0048 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.39 mg/ml ; 0.00937 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.142 mg/ml ; 0.000959 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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