5-Iodooctafluoro-3-oxapentanesulfonyl fluoride

Introduction

CAS No. :	66137-74-4	MDL No. :	MFCD00798139
Formula :	C4F9IO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSLYISNQTJHKMP-UHFFFAOYSA-N
M.W :	426.00	Pubchem ID :	2775169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.97
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	7.97
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0136 mg/ml ; 0.000032 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.0135 mg/ml ; 0.0000318 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.336 mg/ml ; 0.000789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.14

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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