4,6-Bis(diphenylphosphino)-10H-phenoxazine

Introduction

CAS No. :	261733-18-0	MDL No. :	MFCD03788937
Formula :	C36H27NOP2	Boiling Point :	-
Linear Structure Formula :	((C6H5)2P)2C12H7NO	InChI Key :	HSWZLYXRAOXOLL-UHFFFAOYSA-N
M.W :	551.55	Pubchem ID :	3255346
Synonyms :	4,6-Bis(diphenylphosphino)phenoxazine;N-Xantphos	Chemical Name :	4,6-Bis(diphenylphosphino)-10H-phenoxazine

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	176.41
TPSA :	48.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.44
Log Po/w (XLOGP3) :	8.44
Log Po/w (WLOGP) :	6.67
Log Po/w (MLOGP) :	6.86
Log Po/w (SILICOS-IT) :	9.46
Consensus Log Po/w :	7.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.85
Solubility :	0.000000785 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.33
Solubility :	0.00000026 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-14.75
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.66

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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