2-(6-Fluoro-2,3-dihydro-1H-inden-1-yl)acetic acid

Introduction

CAS No. :	1188044-87-2	MDL No. :	MFCD16303859
Formula :	C11H11FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHUYQQXFPZPNDL-UHFFFAOYSA-N
M.W :	194.20	Pubchem ID :	71463846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.41
TPSA :	37.3 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.506 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.528 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.17 mg/ml ; 0.000875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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