1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-iodohexane

Introduction

CAS No. :	355-43-1	MDL No. :	MFCD00001063
Formula :	C6F13I	Boiling Point :	-
Linear Structure Formula :	I(CF2)6F	InChI Key :	BULLJMKUVKYZDJ-UHFFFAOYSA-N
M.W :	445.95	Pubchem ID :	67733
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	13.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.81
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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	5.44
Log Po/w (WLOGP) :	10.58
Log Po/w (MLOGP) :	5.15
Log Po/w (SILICOS-IT) :	5.96
Consensus Log Po/w :	6.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.7
Solubility :	0.000886 mg/ml ; 0.00000199 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.2
Solubility :	0.00284 mg/ml ; 0.00000636 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.0104 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.52

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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