Hexafluoropropene trimer

Introduction

CAS No. :	6792-31-0	MDL No. :	MFCD00043821
Formula :	C9F18	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VJRSWIKVCUMTFK-UHFFFAOYSA-N
M.W :	450.07	Pubchem ID :	16212380
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	18.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.21
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	5.72
Log Po/w (WLOGP) :	15.44
Log Po/w (MLOGP) :	5.66
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	6.54

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.04
Solubility :	0.000414 mg/ml ; 0.00000092 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.49
Solubility :	0.00147 mg/ml ; 0.00000326 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	9.51 mg/ml ; 0.0211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H312-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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