2-Chloro-6-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

Introduction

CAS No. :	1440519-73-2	MDL No. :	MFCD28404582
Formula :	C15H13ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRKYIOICHNNDBW-UHFFFAOYSA-N
M.W :	288.73	Pubchem ID :	86685939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.08
TPSA :	42.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.127 mg/ml ; 0.00044 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.38 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.000999 mg/ml ; 0.00000346 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.19

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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