1,1,1-Trifluoro-3-iodopropane

Introduction

CAS No. :	460-37-7	MDL No. :	MFCD00038531
Formula :	C3H4F3I	Boiling Point :	-
Linear Structure Formula :	CF3(CH2)2I	InChI Key :	ULIYQAUQKZDZOX-UHFFFAOYSA-N
M.W :	223.96	Pubchem ID :	156165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.69
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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.309 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.782 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.655 mg/ml ; 0.00292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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