161265-03-8 (9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(diphenylphosphine)

Introduction

CAS No. :	161265-03-8	MDL No. :	MFCD00233866
Formula :	C39H32OP2	Boiling Point :	-
Linear Structure Formula :	(C6H5)2PC15H12OP(C6H5)2	InChI Key :	CXNIUSPIQKWYAI-UHFFFAOYSA-N
M.W :	578.62	Pubchem ID :	636044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.08
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	182.88
TPSA :	36.41 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.48
Log Po/w (XLOGP3) :	9.7
Log Po/w (WLOGP) :	7.63
Log Po/w (MLOGP) :	7.77
Log Po/w (SILICOS-IT) :	11.07
Consensus Log Po/w :	8.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.78
Solubility :	0.0000000968 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.38
Solubility :	0.000000024 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.7
Solubility :	0.0 mg/ml ; 1.98e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.68

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

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