2,6-Diiodo-4-(trifluoromethyl)phenol

Introduction

CAS No. :	169255-50-9	MDL No. :	MFCD20486163
Formula :	C7H3F3I2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFTYBCBURDKLTH-UHFFFAOYSA-N
M.W :	413.90	Pubchem ID :	10309908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.9
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	4.73
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.66
Solubility :	0.000902 mg/ml ; 0.00000218 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.0054 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.0126 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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