7-Methyl-1H-pyrrolo[3,2-b]pyridin-2(3H)-one

Introduction

CAS No. :	56057-25-1	MDL No. :	MFCD12924242
Formula :	C8H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPQWKYDZGOEUFR-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	12215972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.5
TPSA :	41.99 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	8.82 mg/ml ; 0.0595 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	43.1 mg/ml ; 0.291 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.194 mg/ml ; 0.00131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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