5-Fluoroisoindolin-1-one

Introduction

CAS No. :	1260666-80-5	MDL No. :	MFCD18204658
Formula :	C8H6FNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NKCDELXKANYEQE-UHFFFAOYSA-N
M.W :	151.14	Pubchem ID :	19788097
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.36
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	2.82 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	13.0 mg/ml ; 0.0861 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.107 mg/ml ; 0.000708 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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

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