1H,1H,2H,2H-Heptadecafluoro-1-decanol

Introduction

CAS No. :	678-39-7	MDL No. :	MFCD00039544
Formula :	C10H5F17O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJUBFBTUBACDHW-UHFFFAOYSA-N
M.W :	464.12	Pubchem ID :	69619
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	18.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.52
TPSA :	20.23 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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	5.71
Log Po/w (WLOGP) :	12.52
Log Po/w (MLOGP) :	5.05
Log Po/w (SILICOS-IT) :	6.58
Consensus Log Po/w :	6.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.72
Solubility :	0.000883 mg/ml ; 0.0000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.000583 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.00359 mg/ml ; 0.00000773 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.88

Signal Word:	Danger	Class:	8
Precautionary Statements:	P201-P202-P260-P263-P264-P270-P271-P280-P301+P312+P330-P304+P340+P312-P305+P351+P338+P310-P308+P313-P405-P501	UN#:	1759
Hazard Statements:	H302+H332-H318-H351-H360-H362-H372	Packing Group:	Ⅲ
GHS Pictogram:

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