2,3-Dihydro-1H-pyrrolo[3,4-c]pyridin-1-one

Introduction

CAS No. :	5655-00-5	MDL No. :	MFCD13175880
Formula :	C7H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDSJMVZVUSYEMY-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	18954655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	39.19
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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	15.9 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	101.0 mg/ml ; 0.756 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.441 mg/ml ; 0.00329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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