1255206-73-5 4-Methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl trifluoromethanesulfonate

Introduction

CAS No. :	1255206-73-5	MDL No. :	MFCD26793923
Formula :	C10H7F3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEUQZWVGMYVTMY-UHFFFAOYSA-N
M.W :	296.22	Pubchem ID :	86647292
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.38
TPSA :	78.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.162 mg/ml ; 0.000547 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0535 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.092 mg/ml ; 0.00031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501	UN#:	3077
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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