1,3,5-Trifluoro-2,4,6-triiodobenzene

Introduction

CAS No. :	84322-56-5	MDL No. :	MFCD06248899
Formula :	C6F3I3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTAZOPPTLZSXQH-UHFFFAOYSA-N
M.W :	509.77	Pubchem ID :	3852430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.47
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	4.17
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	6.15
Log Po/w (SILICOS-IT) :	6.06
Consensus Log Po/w :	4.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.0
Solubility :	0.000512 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.88
Solubility :	0.0674 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000649 mg/ml ; 0.00000127 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.52

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

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