1-Iodo-1H,1H,2H,2H-perfluorodecane

Introduction

CAS No. :	2043-53-0	MDL No. :	MFCD00039411
Formula :	C10H4F17I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XVKJSLBVVRCOIT-UHFFFAOYSA-N
M.W :	574.02	Pubchem ID :	74885
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	17.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.32
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) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	7.5
Log Po/w (WLOGP) :	13.96
Log Po/w (MLOGP) :	6.58
Log Po/w (SILICOS-IT) :	8.03
Consensus Log Po/w :	7.96

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.53
Solubility :	0.0000169 mg/ml ; 0.0000000295 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.33
Solubility :	0.0000266 mg/ml ; 0.0000000464 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.51
Solubility :	0.000178 mg/ml ; 0.00000031 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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