Iodopentafluorobenzene

Introduction

CAS No. :	827-15-6	MDL No. :	MFCD00001032
Formula :	C6F5I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OPYHNLNYCRZOGY-UHFFFAOYSA-N
M.W :	293.96	Pubchem ID :	70008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.95
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	5.09
Log Po/w (MLOGP) :	5.32
Log Po/w (SILICOS-IT) :	4.97
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0259 mg/ml ; 0.0000881 mol/l
Class :	Moderately soluble
Log S (Ali) :	-2.88
Solubility :	0.386 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.0054 mg/ml ; 0.0000184 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

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

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