4,4-Difluorocyclohexanone

Introduction

CAS No. :	22515-18-0	MDL No. :	MFCD08146635
Formula :	C6H8F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYYSPVRERVXMLJ-UHFFFAOYSA-N
M.W :	134.12	Pubchem ID :	15789092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.18
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.05 mg/ml ; 0.0451 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	12.8 mg/ml ; 0.0955 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	1.5 mg/ml ; 0.0112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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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