1,2,4-Trifluoro-5-iodobenzene

Introduction

CAS No. :	17533-08-3	MDL No. :	MFCD04973898
Formula :	C6H2F3I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UPCKPWDYXMTASO-UHFFFAOYSA-N
M.W :	257.98	Pubchem ID :	2760713
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	39.03
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0525 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.762 mg/ml ; 0.00296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0167 mg/ml ; 0.0000647 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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