2-Fluorocyclohexanone

Introduction

CAS No. :	694-82-6	MDL No. :	MFCD01076476
Formula :	C6H9FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQYOFTVCYSPHPG-UHFFFAOYSA-N
M.W :	116.13	Pubchem ID :	11829404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.09
TPSA :	17.07 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	5.37 mg/ml ; 0.0462 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	7.57 mg/ml ; 0.0652 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	4.31 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403+P233-P501	UN#:	3265
Hazard Statements:	H227-H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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