1H,1H,2H,2H-Nonafluoro-1-hexanol

Introduction

CAS No. :	2043-47-2	MDL No. :	MFCD00039543
Formula :	C6H5F9O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCMNMOBHVPONLD-UHFFFAOYSA-N
M.W :	264.09	Pubchem ID :	74883
Synonyms :		Chemical Name :	1H,1H,2H,2H-Nonafluoro-1-hexanol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.73
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	6.62
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.232 mg/ml ; 0.000879 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.2 mg/ml ; 0.000758 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.395 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅲ
GHS Pictogram:

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