1-Fluorocyclopentanecarboxylic acid

Introduction

CAS No. :	1557370-29-2	MDL No. :	MFCD26727072
Formula :	C6H9FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LWWXIFDDFXCLPS-UHFFFAOYSA-N
M.W :	132.13	Pubchem ID :	21274053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.7
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	5.74 mg/ml ; 0.0435 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	3.32 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	17.6 mg/ml ; 0.133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

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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