152873-79-5 1,5-NAphthalenebis(trifluoromethanesulfonate)

Introduction

CAS No. :	152873-79-5	MDL No. :	MFCD23380211
Formula :	C12H6F6O6S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IFHGSECJTKJJIJ-UHFFFAOYSA-N
M.W :	424.29	Pubchem ID :	14976571
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	6
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.24
TPSA :	103.5 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	7.98
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.3
Solubility :	0.00212 mg/ml ; 0.000005 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.57
Solubility :	0.000114 mg/ml ; 0.000000269 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00355 mg/ml ; 0.00000836 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.86

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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