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

Introduction

CAS No. :	808142-23-6	MDL No. :	MFCD28968111
Formula :	C36H28O3P2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ATTVYRDSOVWELU-UHFFFAOYSA-N
M.W :	570.55	Pubchem ID :	84820820
Synonyms :
UV :	288 nm (in CH2Cl2)
FL :	311 nm (in CH2Cl2)	Materials Type :	Host

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	171.74
TPSA :	62.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.05
Log Po/w (XLOGP3) :	7.71
Log Po/w (WLOGP) :	6.76
Log Po/w (MLOGP) :	5.7
Log Po/w (SILICOS-IT) :	7.32
Consensus Log Po/w :	6.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.36
Solubility :	0.00000251 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.87
Solubility :	0.000000761 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-14.49
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 :	5.08

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

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