1,1,1-Trifluoro-4-iodobutane

Introduction

CAS No. :	461-17-6	MDL No. :	MFCD00041543
Formula :	C4H6F3I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNDGACQEAYKNOI-UHFFFAOYSA-N
M.W :	237.99	Pubchem ID :	2775189
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.5
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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.143 mg/ml ; 0.0006 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.229 mg/ml ; 0.000961 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.275 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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