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

Introduction

CAS No. :	1256806-34-4	MDL No. :	MFCD18256431
Formula :	C7H5ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEIJFACUGWLVHU-UHFFFAOYSA-N
M.W :	168.58	Pubchem ID :	76848612
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.2
TPSA :	41.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.07 mg/ml ; 0.0301 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	25.7 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.126 mg/ml ; 0.000748 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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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