(Oxybis(2,1-phenylene))bis(diphenylphosphine)

Introduction

CAS No. :	166330-10-5	MDL No. :	MFCD00233863
Formula :	C36H28OP2	Boiling Point :	No data available
Linear Structure Formula :	(C6H5)2PC12H8OP(C6H5)2	InChI Key :	RYXZOQOZERSHHQ-UHFFFAOYSA-N
M.W :	538.55	Pubchem ID :	4285986
Synonyms :		Chemical Name :	(Oxybis(2,1-phenylene))bis(diphenylphosphine)

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	170.37
TPSA :	36.41 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) :	-3.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.04
Log Po/w (XLOGP3) :	8.82
Log Po/w (WLOGP) :	7.0
Log Po/w (MLOGP) :	7.64
Log Po/w (SILICOS-IT) :	9.99
Consensus Log Po/w :	7.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.89
Solubility :	0.000000693 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.47
Solubility :	0.000000183 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-14.72
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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