4,4'-(Perfluoropropane-2,2-diyl)bis(1,2-dimethylbenzene)

Introduction

CAS No. :	65294-20-4	MDL No. :	MFCD00042167
Formula :	C19H18F6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GLFKFHJEFMLTOB-UHFFFAOYSA-N
M.W :	360.34	Pubchem ID :	103356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.64
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	7.33
Log Po/w (WLOGP) :	8.85
Log Po/w (MLOGP) :	6.3
Log Po/w (SILICOS-IT) :	7.41
Consensus Log Po/w :	6.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.78
Solubility :	0.0000594 mg/ml ; 0.000000165 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.16
Solubility :	0.0000251 mg/ml ; 0.0000000696 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.24
Solubility :	0.00000208 mg/ml ; 0.0000000058 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.15

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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