355-80-6 2,2,3,3,4,4,5,5-Octafluoro-1-pentanol

Introduction

CAS No. :	355-80-6	MDL No. :	MFCD00039631
Formula :	C5H4F8O	Boiling Point :	-
Linear Structure Formula :	H(CF2)4CH2OH	InChI Key :	JUGSKHLZINSXPQ-UHFFFAOYSA-N
M.W :	232.07	Pubchem ID :	9641
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.83
TPSA :	20.23 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	5.51
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.742 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.893 mg/ml ; 0.00385 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.66 mg/ml ; 0.00714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P370+P378-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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