1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane

Introduction

CAS No. :	2043-57-4	MDL No. :	MFCD00039410
Formula :	C8H4F13I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVVZEKTVIXIUKW-UHFFFAOYSA-N
M.W :	474.00	Pubchem ID :	74888
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	13.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.42
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) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	6.16
Log Po/w (WLOGP) :	11.01
Log Po/w (MLOGP) :	5.65
Log Po/w (SILICOS-IT) :	6.53
Consensus Log Po/w :	6.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000301 mg/ml ; 0.000000634 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.94
Solubility :	0.00054 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.00184 mg/ml ; 0.00000387 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.46

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3082
Hazard Statements:	H302-H315-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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