1-Iodo-2-(trifluoromethyl)benzene

Introduction

CAS No. :	444-29-1	MDL No. :	MFCD00001041
Formula :	C7H4F3I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IGZGUYVVBABKOY-UHFFFAOYSA-N
M.W :	272.01	Pubchem ID :	67957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.16
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0246 mg/ml ; 0.0000904 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.14
Solubility :	0.196 mg/ml ; 0.000722 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0159 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P261-P280-P305+P351+P338-P405-P501	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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