5-Methoxy-1H-pyrrolo[3,2-b]pyridin-2(3H)-one

Introduction

CAS No. :	178393-14-1	MDL No. :	MFCD02179616
Formula :	C8H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHKFJMBCHRBJOW-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	10773321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.02
TPSA :	51.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	10.7 mg/ml ; 0.065 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	35.2 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.38 mg/ml ; 0.00232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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