3-((1-Methyl-1H-indol-3-yl)methylene)-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one

Introduction

CAS No. :	504433-23-2	MDL No. :	MFCD17010281
Formula :	C17H13N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	275.30	Pubchem ID :	-
Synonyms :		Chemical Name :	3-((1-Methyl-1H-indol-3-yl)methylene)-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.69
TPSA :	46.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.161 mg/ml ; 0.000587 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.777 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.000851 mg/ml ; 0.00000309 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

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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