Methyl 6-fluoro-3-oxo-2,3-dihydro-1H-indene-5-carboxylate

Introduction

CAS No. :	1273651-10-7	MDL No. :	MFCD18647885
Formula :	C11H9FO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MZSGXTIKKUDEKC-UHFFFAOYSA-N
M.W :	208.19	Pubchem ID :	91844835
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.73
TPSA :	43.37 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.01 mg/ml ; 0.00484 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.5 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0693 mg/ml ; 0.000333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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