2-(Pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one hydrochloride

Introduction

CAS No. :	942425-68-5	MDL No. :	MFCD11519962
Formula :	C12H12ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMVNFURYBZMFDZ-UHFFFAOYSA-N
M.W :	249.70	Pubchem ID :	11715766
Synonyms :		Chemical Name :	2-(Pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.75
TPSA :	57.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.482 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.34 mg/ml ; 0.00538 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00737 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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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