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

Introduction

CAS No. :	1256790-95-0	MDL No. :	MFCD18256435
Formula :	C7H5FN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWOHKJUXBQYHHL-UHFFFAOYSA-N
M.W :	152.13	Pubchem ID :	71302985
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.15
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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	12.5 mg/ml ; 0.082 mol/l
Class :	Very soluble
Log S (Ali) :	-0.27
Solubility :	82.3 mg/ml ; 0.541 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.254 mg/ml ; 0.00167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H319-H317	Packing Group:	N/A
GHS Pictogram:

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