1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl trifluoromethanesulfonate

Introduction

CAS No. :	85342-62-7	MDL No. :	MFCD02683478
Formula :	C13H6F3NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LWHOMMCIJIJIGV-UHFFFAOYSA-N
M.W :	345.25	Pubchem ID :	5102534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.77
TPSA :	90.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0288 mg/ml ; 0.0000835 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.55
Solubility :	0.00971 mg/ml ; 0.0000281 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.0121 mg/ml ; 0.0000349 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

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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