(R)-2,2'-Bis(di-3,5-xylylphosphino)-1,1'-binaphthyl

Introduction

CAS No. :	137219-86-4	MDL No. :	MFCD01630821
Formula :	C52H48P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	734.89	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	54
Num. arom. heavy atoms :	44
Fraction Csp3 :	0.15
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	244.03
TPSA :	27.18 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) :	-0.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.92
Log Po/w (XLOGP3) :	14.34
Log Po/w (WLOGP) :	11.64
Log Po/w (MLOGP) :	10.5
Log Po/w (SILICOS-IT) :	16.8
Consensus Log Po/w :	12.04

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-13.57
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.0
Solubility :	0.0 mg/ml ; 9.94e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-21.16
Solubility :	5.14e-19 mg/ml ; 7e-22 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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