(R)-[1,1'-Binaphthalene]-2,2'-diyl bis(trifluoromethanesulfonate)

Introduction

CAS No. :	126613-06-7	MDL No. :	MFCD00274615
Formula :	C22H12F6O6S2	Boiling Point :	-
Linear Structure Formula :	(C10H6O3SCF3)2	InChI Key :	OYJLCOSEYYZULE-UHFFFAOYSA-N
M.W :	550.45	Pubchem ID :	389883
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.09
Num. rotatable bonds :	7
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	118.18
TPSA :	103.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	7.55
Log Po/w (WLOGP) :	10.8
Log Po/w (MLOGP) :	4.69
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	6.12

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.96
Solubility :	0.00000606 mg/ml ; 0.000000011 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.56
Solubility :	0.000000152 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.13
Solubility :	0.000000407 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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